CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186316_p7 (2528164)

Formula C₅₃H₆₃ClFN₁₀O₈S

MW 1054.66

InChIKey VTEHNUQLGGNRDD-VSIZHGNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 137

Number_Heavy_Atoms 74

Number_Rings 8

Number_Bonds 144

Rotat_Bonds 26

Unbranched_Chain 4

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 2

XLogP3 0

XLogP 4.2

logP 8.2442

PSA 246.92

MR 292.403

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.15259

PM7_Total_Energy_ev -12486.40758

PM7_Electronic_Energy_ev -180568.59352

PM7_Dipole_Debye 19.98222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.533

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 904.07

PM7_COSMO_Volue_cubic_ang 1259.21

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 10.533

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -6.9585

PM7_Electronigativity_ev 6.9585

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 6.773076269408309

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

SMILES c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCC(=O)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O

Canonical_SMILES COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1onc(c1)C)C(C)C)O)Nc1ccc(c(c1)Cl)F

InChI 1/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/p+1/fC53H63ClFN10O8S/h56,60-61,63H/q+1

InChI_3D 1S/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/p+1/t37-,41+,43+,49-/m1/s1

AuxInfo 1/1/N:41,42,39,40,43,46,47,44,3,4,1,2,5,6,49,48,34,35,32,33,50,10,9,31,7,8,45,36,11,12,53,23,24,15,14,17,38,13,21,20,51,16,37,19,18,25,30,28,52,22,26,27,29,74,72,63,54,55,56,61,62,57,60,58,59,69,67,65,64,66,70,71,68,73/E:(1,2)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;s10;d22;d10;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;;s47;s46;s47;s15s45;s25s29;s41s42s52;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s48;s17s26;s27s51;s30s49;d27;d28;d29;d30;s25s57;s38;s19s43;s18s50;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;s52;s53;s61;s62;s63;s69;s60;/rC:-4.2235,10.5514,0;-3.1077,11.88,0;-3.4538,9.905,0;-2.338,11.2335,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;6.4671,8.5917,0;3.4735,1.0079,0;-5.6705,13.5524,0;1.7371,0,0;-4.0466,11.5357,0;-2.5071,10.2427,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;-4.8123,12.1788,0;6.742,9.5548,0;-5.782,11.9344,0;5.4678,8.5582,0;2.6038,-.4989,0;.5385,8.8157,0;-6.0106,4.6968,0;3.6616,7.6636,0;-2.4533,7.5857,0;1.1576,6.9974,0;-4.6838,3.5856,0;-6.3143,2.993,0;-4.3405,2.641,0;-5.971,2.0484,0;2.5889,6.2344,0;1.8786,7.6902,0;1.5967,6.0973,0;7.6817,9.8968,0;-6.1555,11.0068,0;4.7638,5.718,0;6.1515,5.9901,0;-.8704,2.5031,0;-5.3675,5.4626,0;-1.8102,8.3515,0;-4.7243,6.2283,0;-2.5988,.4962,0;-3.4656,.9949,0;-4.0812,6.9941,0;-1.732,-.0025,0;-1.167,9.1172,0;4.4916,7.1057,0;5.3216,6.5479,0;2.6012,1.5123,0;3.4748,.0023,0;-6.3126,12.7837,0;5.9123,10.1158,0;-5.669,3.757,0;2.7636,7.2237,0;-4.9824,1.8677,0;2.6037,-1.4989,0;-.4013,8.4741,0;-3.4381,7.7598,0;.7127,9.8004,0;-6.9954,4.871,0;3.7297,8.6612,0;-2.1117,6.6459,0;5.1212,9.4966,0;2.0176,4.3986,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;-4.739,13.1764,0;4.3407,-4.5107,0;-4.6937,10.3813,0;-3.0213,12.3725,0;-3.5423,9.4129,0;-1.8685,11.4057,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;6.775,8.1977,0;3.9064,1.258,0;-5.792,14.0374,0;.7334,6.7327,0;.8504,7.3919,0;-4.6845,4.0856,0;-4.1915,3.6727,0;-6.7477,2.7436,0;-6.6348,3.3768,0;-3.9079,2.8916,0;-4.0178,2.259,0;-5.9731,1.5484,0;-6.4636,1.9627,0;3.0876,6.1991,0;2.6055,5.7347,0;2.1576,8.1051,0;1.1268,5.9266,0;7.5106,10.3667,0;7.8527,9.427,0;8.1515,10.0679,0;-6.6193,11.1935,0;-5.6916,10.82,0;-6.3422,10.5429,0;4.3488,5.9969,0;5.1787,5.4391,0;4.4849,5.303,0;5.8726,5.5751,0;6.4304,6.4051,0;6.5665,5.7112,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-5.7504,5.7842,0;-4.9846,5.141,0;-1.4273,8.0299,0;-2.1931,8.673,0;-4.3415,5.9068,0;-5.1072,6.5499,0;-2.3494,.9296,0;-2.8482,.0628,0;-3.7149,.5615,0;-3.2162,1.4283,0;-3.6983,6.6725,0;-4.4641,7.3157,0;-1.9814,-.4359,0;-1.4827,.4308,0;-.8455,9.5001,0;4.2127,6.6908,0;5.6005,6.9629,0;2.1707,-1.7489,0;-.4884,7.9817,0;-3.6089,8.2298,0;1.6574,4.0518,0;-5.1545,1.3983,0;

Duplicates CHEMBL5186316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p7.sdf

Formula	C₅₃H₆₃ClFN₁₀O₈S
MW	1054.66
InChIKey	VTEHNUQLGGNRDD-VSIZHGNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	137
Number_Heavy_Atoms	74
Number_Rings	8
Number_Bonds	144
Rotat_Bonds	26
Unbranched_Chain	4
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	2
XLogP3	0
XLogP	4.2
logP	8.2442
PSA	246.92
MR	292.403
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.15259
PM7_Total_Energy_ev	-12486.40758
PM7_Electronic_Energy_ev	-180568.59352
PM7_Dipole_Debye	19.98222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.533
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	904.07
PM7_COSMO_Volue_cubic_ang	1259.21
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	10.533
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-6.9585
PM7_Electronigativity_ev	6.9585
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	6.773076269408309
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{S})-3-[[4-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-1-yl]-4-oxo-butyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCC(=O)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1onc(c1)C)C(C)C)O)Nc1ccc(c(c1)Cl)F
InChI	1/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/p+1/fC53H63ClFN10O8S/h56,60-61,63H/q+1
InChI_3D	1S/C53H62ClFN10O8S/c1-31(2)49(46-22-32(3)62-73-46)53(70)65-28-37(66)24-43(65)52(69)61-41(34-9-11-35(12-10-34)50-33(4)59-30-74-50)27-47(67)56-15-6-8-48(68)64-19-17-63(18-20-64)16-7-21-72-45-25-38-42(26-44(45)71-5)57-29-58-51(38)60-36-13-14-40(55)39(54)23-36/h9-14,22-23,25-26,29-31,37,41,43,49,66H,6-8,15-21,24,27-28H2,1-5H3,(H,56,67)(H,61,69)(H,57,58,60)/p+1/t37-,41+,43+,49-/m1/s1
AuxInfo	1/1/N:41,42,39,40,43,46,47,44,3,4,1,2,5,6,49,48,34,35,32,33,50,10,9,31,7,8,45,36,11,12,53,23,24,15,14,17,38,13,21,20,51,16,37,19,18,25,30,28,52,22,26,27,29,74,72,63,54,55,56,61,62,57,60,58,59,69,67,65,64,66,70,71,68,73/E:(1,2)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;s10;d22;d10;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;;s47;s46;s47;s15s45;s25s29;s41s42s52;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s48;s17s26;s27s51;s30s49;d27;d28;d29;d30;s25s57;s38;s19s43;s18s50;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;s52;s53;s61;s62;s63;s69;s60;/rC:-4.2235,10.5514,0;-3.1077,11.88,0;-3.4538,9.905,0;-2.338,11.2335,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;6.4671,8.5917,0;3.4735,1.0079,0;-5.6705,13.5524,0;1.7371,0,0;-4.0466,11.5357,0;-2.5071,10.2427,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;-4.8123,12.1788,0;6.742,9.5548,0;-5.782,11.9344,0;5.4678,8.5582,0;2.6038,-.4989,0;.5385,8.8157,0;-6.0106,4.6968,0;3.6616,7.6636,0;-2.4533,7.5857,0;1.1576,6.9974,0;-4.6838,3.5856,0;-6.3143,2.993,0;-4.3405,2.641,0;-5.971,2.0484,0;2.5889,6.2344,0;1.8786,7.6902,0;1.5967,6.0973,0;7.6817,9.8968,0;-6.1555,11.0068,0;4.7638,5.718,0;6.1515,5.9901,0;-.8704,2.5031,0;-5.3675,5.4626,0;-1.8102,8.3515,0;-4.7243,6.2283,0;-2.5988,.4962,0;-3.4656,.9949,0;-4.0812,6.9941,0;-1.732,-.0025,0;-1.167,9.1172,0;4.4916,7.1057,0;5.3216,6.5479,0;2.6012,1.5123,0;3.4748,.0023,0;-6.3126,12.7837,0;5.9123,10.1158,0;-5.669,3.757,0;2.7636,7.2237,0;-4.9824,1.8677,0;2.6037,-1.4989,0;-.4013,8.4741,0;-3.4381,7.7598,0;.7127,9.8004,0;-6.9954,4.871,0;3.7297,8.6612,0;-2.1117,6.6459,0;5.1212,9.4966,0;2.0176,4.3986,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;-4.739,13.1764,0;4.3407,-4.5107,0;-4.6937,10.3813,0;-3.0213,12.3725,0;-3.5423,9.4129,0;-1.8685,11.4057,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;6.775,8.1977,0;3.9064,1.258,0;-5.792,14.0374,0;.7334,6.7327,0;.8504,7.3919,0;-4.6845,4.0856,0;-4.1915,3.6727,0;-6.7477,2.7436,0;-6.6348,3.3768,0;-3.9079,2.8916,0;-4.0178,2.259,0;-5.9731,1.5484,0;-6.4636,1.9627,0;3.0876,6.1991,0;2.6055,5.7347,0;2.1576,8.1051,0;1.1268,5.9266,0;7.5106,10.3667,0;7.8527,9.427,0;8.1515,10.0679,0;-6.6193,11.1935,0;-5.6916,10.82,0;-6.3422,10.5429,0;4.3488,5.9969,0;5.1787,5.4391,0;4.4849,5.303,0;5.8726,5.5751,0;6.4304,6.4051,0;6.5665,5.7112,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-5.7504,5.7842,0;-4.9846,5.141,0;-1.4273,8.0299,0;-2.1931,8.673,0;-4.3415,5.9068,0;-5.1072,6.5499,0;-2.3494,.9296,0;-2.8482,.0628,0;-3.7149,.5615,0;-3.2162,1.4283,0;-3.6983,6.6725,0;-4.4641,7.3157,0;-1.9814,-.4359,0;-1.4827,.4308,0;-.8455,9.5001,0;4.2127,6.6908,0;5.6005,6.9629,0;2.1707,-1.7489,0;-.4884,7.9817,0;-3.6089,8.2298,0;1.6574,4.0518,0;-5.1545,1.3983,0;
Duplicates	CHEMBL5186316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186316_p7.sdf