CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186307_p7 (2528154)

Formula C₅₃H₆₃F₃N₉O₇S

MW 1027.2

InChIKey UPLJFUHLGRAYID-XNZXFSLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 136

Number_Heavy_Atoms 73

Number_Rings 7

Number_Bonds 142

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 5.81

logP 7.9967

PSA 238.61

MR 286.016

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.45686

PM7_Total_Energy_ev -12672.52022

PM7_Electronic_Energy_ev -178331.73156

PM7_Dipole_Debye 38.76676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.446

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 828.27

PM7_COSMO_Volue_cubic_ang 1252.8

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 10.446

PM7_Energy_Gap_ev 6.663

PM7_Global_Hardness_ev 3.3315

PM7_Global_Softness_ev 0.30016509079993997

PM7_Chemical_Potential_ev -7.1145

PM7_Electronigativity_ev 7.1145

PM7_Back_Donation_Energy_ev -0.832875

PM7_Electrophilicity_ev 7.596594664565511

OPENEYE_Name ~{N}-[5-[4-[[6-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-6-oxo-hexyl]carbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CC[NH+](CC4)C)C(=O)NCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C53H62F3N9O7S/c1-32-46(73-31-60-32)35-12-10-33(11-13-35)28-59-50(71)43-26-38(66)30-65(43)51(72)47(52(2,3)4)62-44(67)9-7-6-8-20-57-48(69)36-16-14-34(15-17-36)37-18-19-42(64-23-21-63(5)22-24-64)41(25-37)61-49(70)39-29-58-45(68)27-40(39)53(54,55)56/h10-19,25,27,29,31,38,43,47,66H,6-9,20-24,26,28,30H2,1-5H3,(H,57,69)(H,58,68)(H,59,71)(H,61,70)(H,62,67)/p+1/fC53H63F3N9O7S/h57-59,61-63H/q+1

InChI_3D 1S/C53H62F3N9O7S/c1-32-46(73-31-60-32)35-12-10-33(11-13-35)28-59-50(71)43-26-38(66)30-65(43)51(72)47(52(2,3)4)62-44(67)9-7-6-8-20-57-48(69)36-16-14-34(15-17-36)37-18-19-42(64-23-21-63(5)22-24-64)41(25-37)61-49(70)39-29-58-45(68)27-40(39)53(54,55)56/h10-19,25,27,29,31,38,43,47,66H,6-9,20-24,26,28,30H2,1-5H3,(H,57,69)(H,58,68)(H,59,71)(H,61,70)(H,62,67)/p+1/t38-,43+,47-/m1/s1

AuxInfo 1/1/N:40,41,42,43,44,48,47,49,46,8,9,3,4,1,2,6,7,5,10,50,35,36,33,34,11,32,22,45,23,37,12,21,17,13,14,16,15,39,24,25,19,18,38,31,26,20,51,27,28,29,30,53,52,70,71,72,60,55,61,54,59,62,58,56,57,69,68,63,64,65,66,67,73/E:(2,3,4)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(54,55,56)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11s13;s6d7;s8d9;s10;s11d18;s14;d20;;;d23;d22s24;s22;s16;s24;;;;;;;s33;s34;;s29s32;s32s37;s21;;;;;s17;s31;s46;s47;s48;s49;s30;s25;s41s42s43s51;d12s21;s23s26;s18s33s34;s30s37s38;s35s36s44;s19s28;s27s50;s29s45;s31s51;d26;d27;d28;d29;d30;d31;s39;s52;s52;s52;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s55;s59;s60;s61;s62;s69;s58;/rC:3.4716,-3.0128,0;5.2066,-3.0128,0;-2.3863,-15.3845,0;-.6612,-15.1995,0;5.2044,-1.014,0;3.4716,-4.018,0;5.2066,-4.018,0;-2.4935,-14.3851,0;-.7684,-14.2,0;5.2088,-.014,0;3.4693,-1.0114,0;-.7027,-18.2594,0;4.3391,-2.5153,0;-1.4707,-15.7867,0;4.3391,-1.5153,0;4.3391,-4.5257,0;-1.6851,-13.7878,0;4.339,.4899,0;3.4648,-.0063,0;-1.364,-16.781,0;-2.1078,-17.4495,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-5.5257,0;1.7328,-.0038,0;-2.8128,-11.3944,0;-2.0269,-8.1596,0;-.5269,-8.0257,0;-3.9766,-9.8663,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;-3.8115,-8.2528,0;-2.9994,-9.6543,0;-4.4787,-8.9997,0;-3.0861,-17.242,0;-2.0269,-5.1596,0;-3.0269,-6.1596,0;-1.0269,-6.1596,0;3.7147,5.0177,0;-1.7917,-12.7935,0;.4731,-8.0257,0;1.4731,-8.0257,0;2.4731,-8.0257,0;3.4731,-8.0257,0;3.4731,-7.0257,0;-2.0269,-7.1596,0;0,-1.75,0;-2.0269,-6.1596,0;-1.6989,-18.3636,0;0,2.0104,0;4.3467,2.2399,0;-2.8929,-8.6596,0;4.3556,4.2501,0;2.5995,.495,0;3.4731,-6.0257,0;-1.8984,-11.7992,0;-1.0269,-7.1596,0;-1.735,2.0001,0;5.2051,-6.0257,0;1.7313,-1.0038,0;-3.6205,-11.9839,0;-1.1609,-8.6596,0;-1.0269,-8.8917,0;-5.6538,-7.7029,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;-.4952,-17.2766,0;3.039,-2.7621,0;5.6393,-2.7621,0;-2.7898,-15.6799,0;-.2043,-15.4026,0;5.6371,-1.2646,0;3.0379,-4.2667,0;5.6404,-4.2667,0;-2.9513,-14.184,0;-.3636,-13.9065,0;5.6425,.2348,0;3.0367,-1.2621,0;-.368,-18.6308,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.4329,-10.0708,0;-3.8206,-10.3413,0;5.3844,2.2627,0;5.7091,2.8179,0;2.9894,2.8298,0;3.3093,2.2719,0;5.7126,3.6488,0;5.3956,4.2072,0;3.3152,4.2163,0;2.9933,3.6608,0;-3.5626,-7.8191,0;-4.2169,-7.9602,0;-2.4994,-9.6543,0;-4.8825,-9.2946,0;-3.1898,-17.7311,0;-2.9823,-16.7528,0;-3.5752,-17.1382,0;-1.5269,-5.1596,0;-2.5269,-5.1596,0;-2.0269,-4.6596,0;-3.0269,-5.6596,0;-3.0269,-6.6596,0;-3.5269,-6.1596,0;-1.0269,-6.6596,0;-1.0269,-5.6596,0;-.5269,-6.1596,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;-2.2889,-12.8468,0;-1.2946,-12.7401,0;.4731,-7.5257,0;.4731,-8.5257,0;1.4731,-7.5257,0;1.4731,-8.5257,0;2.4731,-7.5257,0;2.4731,-8.5257,0;3.9731,-8.0257,0;3.4731,-8.5257,0;2.9731,-7.0257,0;3.9731,-7.0257,0;-2.5269,-7.1596,0;0,2.5104,0;2.6003,.995,0;3.0401,-5.7757,0;-1.4945,-11.5044,0;-.7769,-6.7266,0;-6.1425,-7.8084,0;4.6794,4.631,0;

Duplicates CHEMBL5186307_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186307_p7.sdf

Formula	C₅₃H₆₃F₃N₉O₇S
MW	1027.2
InChIKey	UPLJFUHLGRAYID-XNZXFSLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	136
Number_Heavy_Atoms	73
Number_Rings	7
Number_Bonds	142
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	5.81
logP	7.9967
PSA	238.61
MR	286.016
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.45686
PM7_Total_Energy_ev	-12672.52022
PM7_Electronic_Energy_ev	-178331.73156
PM7_Dipole_Debye	38.76676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.446
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	828.27
PM7_COSMO_Volue_cubic_ang	1252.8
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	10.446
PM7_Energy_Gap_ev	6.663
PM7_Global_Hardness_ev	3.3315
PM7_Global_Softness_ev	0.30016509079993997
PM7_Chemical_Potential_ev	-7.1145
PM7_Electronigativity_ev	7.1145
PM7_Back_Donation_Energy_ev	-0.832875
PM7_Electrophilicity_ev	7.596594664565511
OPENEYE_Name	~{N}-[5-[4-[[6-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-6-oxo-hexyl]carbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CC[NH+](CC4)C)C(=O)NCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C53H62F3N9O7S/c1-32-46(73-31-60-32)35-12-10-33(11-13-35)28-59-50(71)43-26-38(66)30-65(43)51(72)47(52(2,3)4)62-44(67)9-7-6-8-20-57-48(69)36-16-14-34(15-17-36)37-18-19-42(64-23-21-63(5)22-24-64)41(25-37)61-49(70)39-29-58-45(68)27-40(39)53(54,55)56/h10-19,25,27,29,31,38,43,47,66H,6-9,20-24,26,28,30H2,1-5H3,(H,57,69)(H,58,68)(H,59,71)(H,61,70)(H,62,67)/p+1/fC53H63F3N9O7S/h57-59,61-63H/q+1
InChI_3D	1S/C53H62F3N9O7S/c1-32-46(73-31-60-32)35-12-10-33(11-13-35)28-59-50(71)43-26-38(66)30-65(43)51(72)47(52(2,3)4)62-44(67)9-7-6-8-20-57-48(69)36-16-14-34(15-17-36)37-18-19-42(64-23-21-63(5)22-24-64)41(25-37)61-49(70)39-29-58-45(68)27-40(39)53(54,55)56/h10-19,25,27,29,31,38,43,47,66H,6-9,20-24,26,28,30H2,1-5H3,(H,57,69)(H,58,68)(H,59,71)(H,61,70)(H,62,67)/p+1/t38-,43+,47-/m1/s1
AuxInfo	1/1/N:40,41,42,43,44,48,47,49,46,8,9,3,4,1,2,6,7,5,10,50,35,36,33,34,11,32,22,45,23,37,12,21,17,13,14,16,15,39,24,25,19,18,38,31,26,20,51,27,28,29,30,53,52,70,71,72,60,55,61,54,59,62,58,56,57,69,68,63,64,65,66,67,73/E:(2,3,4)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(54,55,56)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11s13;s6d7;s8d9;s10;s11d18;s14;d20;;;d23;d22s24;s22;s16;s24;;;;;;;s33;s34;;s29s32;s32s37;s21;;;;;s17;s31;s46;s47;s48;s49;s30;s25;s41s42s43s51;d12s21;s23s26;s18s33s34;s30s37s38;s35s36s44;s19s28;s27s50;s29s45;s31s51;d26;d27;d28;d29;d30;d31;s39;s52;s52;s52;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s55;s59;s60;s61;s62;s69;s58;/rC:3.4716,-3.0128,0;5.2066,-3.0128,0;-2.3863,-15.3845,0;-.6612,-15.1995,0;5.2044,-1.014,0;3.4716,-4.018,0;5.2066,-4.018,0;-2.4935,-14.3851,0;-.7684,-14.2,0;5.2088,-.014,0;3.4693,-1.0114,0;-.7027,-18.2594,0;4.3391,-2.5153,0;-1.4707,-15.7867,0;4.3391,-1.5153,0;4.3391,-4.5257,0;-1.6851,-13.7878,0;4.339,.4899,0;3.4648,-.0063,0;-1.364,-16.781,0;-2.1078,-17.4495,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.3391,-5.5257,0;1.7328,-.0038,0;-2.8128,-11.3944,0;-2.0269,-8.1596,0;-.5269,-8.0257,0;-3.9766,-9.8663,0;5.2163,2.7336,0;3.4815,2.7413,0;5.2207,3.7387,0;3.4859,3.7464,0;-3.8115,-8.2528,0;-2.9994,-9.6543,0;-4.4787,-8.9997,0;-3.0861,-17.242,0;-2.0269,-5.1596,0;-3.0269,-6.1596,0;-1.0269,-6.1596,0;3.7147,5.0177,0;-1.7917,-12.7935,0;.4731,-8.0257,0;1.4731,-8.0257,0;2.4731,-8.0257,0;3.4731,-8.0257,0;3.4731,-7.0257,0;-2.0269,-7.1596,0;0,-1.75,0;-2.0269,-6.1596,0;-1.6989,-18.3636,0;0,2.0104,0;4.3467,2.2399,0;-2.8929,-8.6596,0;4.3556,4.2501,0;2.5995,.495,0;3.4731,-6.0257,0;-1.8984,-11.7992,0;-1.0269,-7.1596,0;-1.735,2.0001,0;5.2051,-6.0257,0;1.7313,-1.0038,0;-3.6205,-11.9839,0;-1.1609,-8.6596,0;-1.0269,-8.8917,0;-5.6538,-7.7029,0;1,-1.75,0;-1,-1.75,0;0,-2.75,0;-.4952,-17.2766,0;3.039,-2.7621,0;5.6393,-2.7621,0;-2.7898,-15.6799,0;-.2043,-15.4026,0;5.6371,-1.2646,0;3.0379,-4.2667,0;5.6404,-4.2667,0;-2.9513,-14.184,0;-.3636,-13.9065,0;5.6425,.2348,0;3.0367,-1.2621,0;-.368,-18.6308,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.4329,-10.0708,0;-3.8206,-10.3413,0;5.3844,2.2627,0;5.7091,2.8179,0;2.9894,2.8298,0;3.3093,2.2719,0;5.7126,3.6488,0;5.3956,4.2072,0;3.3152,4.2163,0;2.9933,3.6608,0;-3.5626,-7.8191,0;-4.2169,-7.9602,0;-2.4994,-9.6543,0;-4.8825,-9.2946,0;-3.1898,-17.7311,0;-2.9823,-16.7528,0;-3.5752,-17.1382,0;-1.5269,-5.1596,0;-2.5269,-5.1596,0;-2.0269,-4.6596,0;-3.0269,-5.6596,0;-3.0269,-6.6596,0;-3.5269,-6.1596,0;-1.0269,-6.6596,0;-1.0269,-5.6596,0;-.5269,-6.1596,0;4.0985,5.3381,0;3.3308,4.6972,0;3.3942,5.4015,0;-2.2889,-12.8468,0;-1.2946,-12.7401,0;.4731,-7.5257,0;.4731,-8.5257,0;1.4731,-7.5257,0;1.4731,-8.5257,0;2.4731,-7.5257,0;2.4731,-8.5257,0;3.9731,-8.0257,0;3.4731,-8.5257,0;2.9731,-7.0257,0;3.9731,-7.0257,0;-2.5269,-7.1596,0;0,2.5104,0;2.6003,.995,0;3.0401,-5.7757,0;-1.4945,-11.5044,0;-.7769,-6.7266,0;-6.1425,-7.8084,0;4.6794,4.631,0;
Duplicates	CHEMBL5186307_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186307_p7.sdf