CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192670_p7 (2535085)

Formula C₅₆H₆₉ClFN₁₀O₈S

MW 1096.74

InChIKey BXYFJWOCYUGAEQ-XJBNGZOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 146

Number_Heavy_Atoms 77

Number_Rings 8

Number_Bonds 153

Rotat_Bonds 29

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 18

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 5.33

logP 9.4145

PSA 246.92

MR 306.824

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.78554

PM7_Total_Energy_ev -12937.57516

PM7_Electronic_Energy_ev -211810.26311

PM7_Dipole_Debye 16.42133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 776.21

PM7_COSMO_Volue_cubic_ang 1358.76

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 7.066

PM7_Global_Hardness_ev 3.533

PM7_Global_Softness_ev 0.2830455703368242

PM7_Chemical_Potential_ev -7.101

PM7_Electronigativity_ev 7.101

PM7_Back_Donation_Energy_ev -0.88325

PM7_Electrophilicity_ev 7.136173365411831

OPENEYE_Name (2~{S},4~{R})-~{N}-[(1~{S})-3-[[7-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-1-yl]-7-oxo-heptyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(4-methyloxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCCCCC(=O)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8c(nco8)C)C(C)C)O

Canonical_SMILES COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCCCCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1ocnc1C)C(C)C)O)Nc1ccc(c(c1)Cl)F

InChI 1/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/p+1/fC56H69ClFN10O8S/h59,64-66H/q+1

InChI_3D 1S/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/p+1/t40-,44+,46+,51-/m1/s1

AuxInfo 1/1/N:41,42,40,39,43,47,48,46,49,50,44,3,4,1,2,5,6,52,51,34,35,32,33,53,9,31,7,8,45,36,10,11,12,56,24,23,15,14,17,38,13,21,20,54,16,37,19,18,30,28,55,25,22,26,27,29,77,75,66,57,58,59,60,64,65,63,61,62,72,70,68,67,69,73,74,71,76/E:(1,2)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;d22;;d24;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;s46;s47;s48;;s50;s49;s50;s15s45;s25s29;s41s42s55;d10s16;s10d26;d11s24;d12s23;s28s32s33;s29s36s37;s34s35s51;s17s26;s27s54;s30s52;d27;d28;d29;d30;s11s25;s38;s19s43;s18s53;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s64;s65;s66;s72;s63;/rC:2.3938,12.4048,0;1.0653,13.5207,0;1.7474,11.6351,0;.4188,12.751,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;6.9085,10.1529,0;4.0662,14.9676,0;1.7371,0,0;2.0495,13.3437,0;.7565,11.8043,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6927,14.1095,0;2.4482,15.0792,0;5.2878,10.0913,0;5.6343,9.1532,0;2.6038,-.4989,0;.7051,9.4106,0;-6.6596,4.3209,0;3.8281,8.2585,0;-1.1729,9.507,0;1.3241,7.5923,0;-5.3328,3.2097,0;-6.9633,2.6171,0;-4.9895,2.265,0;-6.6199,1.6724,0;2.7554,6.8294,0;2.0451,8.2851,0;1.7632,6.6922,0;1.5206,15.4526,0;3.604,10.5679,0;4.9303,6.3129,0;6.318,6.5851,0;-.8704,2.5031,0;-6.0165,5.0866,0;-.5297,10.2728,0;-5.3733,5.8524,0;-4.7302,6.6181,0;-4.087,7.3839,0;-3.4439,8.1496,0;-3.2478,.1202,0;-4.1145,.619,0;-2.8007,8.9154,0;-2.381,-.3785,0;.1134,11.0385,0;4.6581,7.7007,0;5.4881,7.1429,0;2.6012,1.5123,0;3.4748,.0023,0;6.0757,10.7094,0;3.2975,15.6098,0;-6.318,3.381,0;2.9301,7.8187,0;-5.6314,1.4918,0;2.6037,-1.4989,0;.8792,10.3954,0;-2.1576,9.6811,0;-.2348,9.0691,0;-7.6443,4.495,0;3.8962,9.2562,0;-.8313,8.5672,0;6.634,9.1867,0;2.1841,4.9936,0;-.8675,1.5031,0;-1.5143,-.8772,0;6.0743,-3.498,0;3.6902,14.0362,0;4.3407,-4.5107,0;2.8863,12.3185,0;.8952,13.9909,0;1.9195,11.1657,0;-.0733,12.8395,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;7.3778,10.3255,0;4.5512,15.0892,0;.8999,7.3277,0;1.0169,7.9868,0;-5.3335,3.7097,0;-4.8404,3.2967,0;-7.3966,2.3677,0;-7.2838,3.0008,0;-4.5568,2.5157,0;-4.6668,1.8831,0;-6.6221,1.1724,0;-7.1125,1.5868,0;3.2541,6.794,0;2.772,6.3297,0;2.3241,8.7001,0;1.2933,6.5215,0;1.7073,15.9164,0;1.3339,14.9888,0;1.0568,15.6393,0;3.7402,11.049,0;3.4678,10.0869,0;3.1229,10.7041,0;4.5153,6.5918,0;5.3453,6.034,0;4.6514,5.898,0;6.0391,6.1701,0;6.597,7.0001,0;6.733,6.3062,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-5.6336,4.7651,0;-6.3993,5.4082,0;-.1469,9.9512,0;-.9126,10.5943,0;-4.9904,5.5308,0;-5.7562,6.174,0;-4.3473,6.2966,0;-5.113,6.9397,0;-3.7042,7.0623,0;-4.4699,7.7055,0;-3.061,7.8281,0;-3.8268,8.4712,0;-3.4971,-.3131,0;-2.9984,.5536,0;-4.3639,.1856,0;-3.8652,1.0524,0;-2.4179,8.5938,0;-3.1836,9.2369,0;-2.6304,-.8119,0;-2.1317,.0549,0;-.2695,11.3601,0;4.3792,7.2857,0;5.767,7.5579,0;2.1707,-1.7489,0;1.3491,10.5662,0;-2.3284,10.1511,0;1.8239,4.6468,0;-5.8035,1.0223,0;

Duplicates CHEMBL5192670_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p7.sdf

Formula	C₅₆H₆₉ClFN₁₀O₈S
MW	1096.74
InChIKey	BXYFJWOCYUGAEQ-XJBNGZOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	146
Number_Heavy_Atoms	77
Number_Rings	8
Number_Bonds	153
Rotat_Bonds	29
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	18
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	5.33
logP	9.4145
PSA	246.92
MR	306.824
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.78554
PM7_Total_Energy_ev	-12937.57516
PM7_Electronic_Energy_ev	-211810.26311
PM7_Dipole_Debye	16.42133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	776.21
PM7_COSMO_Volue_cubic_ang	1358.76
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	7.066
PM7_Global_Hardness_ev	3.533
PM7_Global_Softness_ev	0.2830455703368242
PM7_Chemical_Potential_ev	-7.101
PM7_Electronigativity_ev	7.101
PM7_Back_Donation_Energy_ev	-0.88325
PM7_Electrophilicity_ev	7.136173365411831
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{S})-3-[[7-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-1-yl]-7-oxo-heptyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(4-methyloxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCCCCC(=O)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8c(nco8)C)C(C)C)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCCCCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1ocnc1C)C(C)C)O)Nc1ccc(c(c1)Cl)F
InChI	1/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/p+1/fC56H69ClFN10O8S/h59,64-66H/q+1
InChI_3D	1S/C56H68ClFN10O8S/c1-34(2)51(52-35(3)62-32-76-52)56(73)68-30-40(69)26-46(68)55(72)65-44(37-12-14-38(15-13-37)53-36(4)63-33-77-53)29-49(70)59-18-9-7-6-8-11-50(71)67-22-20-66(21-23-67)19-10-24-75-48-27-41-45(28-47(48)74-5)60-31-61-54(41)64-39-16-17-43(58)42(57)25-39/h12-17,25,27-28,31-34,40,44,46,51,69H,6-11,18-24,26,29-30H2,1-5H3,(H,59,70)(H,65,72)(H,60,61,64)/p+1/t40-,44+,46+,51-/m1/s1
AuxInfo	1/1/N:41,42,40,39,43,47,48,46,49,50,44,3,4,1,2,5,6,52,51,34,35,32,33,53,9,31,7,8,45,36,10,11,12,56,24,23,15,14,17,38,13,21,20,54,16,37,19,18,30,28,55,25,22,26,27,29,77,75,66,57,58,59,60,64,65,63,61,62,72,70,68,67,69,73,74,71,76/E:(1,2)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;d22;;d24;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;s46;s47;s48;;s50;s49;s50;s15s45;s25s29;s41s42s55;d10s16;s10d26;d11s24;d12s23;s28s32s33;s29s36s37;s34s35s51;s17s26;s27s54;s30s52;d27;d28;d29;d30;s11s25;s38;s19s43;s18s53;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s64;s65;s66;s72;s63;/rC:2.3938,12.4048,0;1.0653,13.5207,0;1.7474,11.6351,0;.4188,12.751,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;6.9085,10.1529,0;4.0662,14.9676,0;1.7371,0,0;2.0495,13.3437,0;.7565,11.8043,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6927,14.1095,0;2.4482,15.0792,0;5.2878,10.0913,0;5.6343,9.1532,0;2.6038,-.4989,0;.7051,9.4106,0;-6.6596,4.3209,0;3.8281,8.2585,0;-1.1729,9.507,0;1.3241,7.5923,0;-5.3328,3.2097,0;-6.9633,2.6171,0;-4.9895,2.265,0;-6.6199,1.6724,0;2.7554,6.8294,0;2.0451,8.2851,0;1.7632,6.6922,0;1.5206,15.4526,0;3.604,10.5679,0;4.9303,6.3129,0;6.318,6.5851,0;-.8704,2.5031,0;-6.0165,5.0866,0;-.5297,10.2728,0;-5.3733,5.8524,0;-4.7302,6.6181,0;-4.087,7.3839,0;-3.4439,8.1496,0;-3.2478,.1202,0;-4.1145,.619,0;-2.8007,8.9154,0;-2.381,-.3785,0;.1134,11.0385,0;4.6581,7.7007,0;5.4881,7.1429,0;2.6012,1.5123,0;3.4748,.0023,0;6.0757,10.7094,0;3.2975,15.6098,0;-6.318,3.381,0;2.9301,7.8187,0;-5.6314,1.4918,0;2.6037,-1.4989,0;.8792,10.3954,0;-2.1576,9.6811,0;-.2348,9.0691,0;-7.6443,4.495,0;3.8962,9.2562,0;-.8313,8.5672,0;6.634,9.1867,0;2.1841,4.9936,0;-.8675,1.5031,0;-1.5143,-.8772,0;6.0743,-3.498,0;3.6902,14.0362,0;4.3407,-4.5107,0;2.8863,12.3185,0;.8952,13.9909,0;1.9195,11.1657,0;-.0733,12.8395,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;7.3778,10.3255,0;4.5512,15.0892,0;.8999,7.3277,0;1.0169,7.9868,0;-5.3335,3.7097,0;-4.8404,3.2967,0;-7.3966,2.3677,0;-7.2838,3.0008,0;-4.5568,2.5157,0;-4.6668,1.8831,0;-6.6221,1.1724,0;-7.1125,1.5868,0;3.2541,6.794,0;2.772,6.3297,0;2.3241,8.7001,0;1.2933,6.5215,0;1.7073,15.9164,0;1.3339,14.9888,0;1.0568,15.6393,0;3.7402,11.049,0;3.4678,10.0869,0;3.1229,10.7041,0;4.5153,6.5918,0;5.3453,6.034,0;4.6514,5.898,0;6.0391,6.1701,0;6.597,7.0001,0;6.733,6.3062,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-5.6336,4.7651,0;-6.3993,5.4082,0;-.1469,9.9512,0;-.9126,10.5943,0;-4.9904,5.5308,0;-5.7562,6.174,0;-4.3473,6.2966,0;-5.113,6.9397,0;-3.7042,7.0623,0;-4.4699,7.7055,0;-3.061,7.8281,0;-3.8268,8.4712,0;-3.4971,-.3131,0;-2.9984,.5536,0;-4.3639,.1856,0;-3.8652,1.0524,0;-2.4179,8.5938,0;-3.1836,9.2369,0;-2.6304,-.8119,0;-2.1317,.0549,0;-.2695,11.3601,0;4.3792,7.2857,0;5.767,7.5579,0;2.1707,-1.7489,0;1.3491,10.5662,0;-2.3284,10.1511,0;1.8239,4.6468,0;-5.8035,1.0223,0;
Duplicates	CHEMBL5192670_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192670_p7.sdf