CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195729 (2538457)

Formula C₄₂H₄₇N₅O₈S

MW 781.92

InChIKey ZAMFPEKDJVOEJW-YSMVZFSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.65

logP 8.0057

PSA 194.69

MR 217.438

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.9173

PM7_Total_Energy_ev -9264.72405

PM7_Electronic_Energy_ev -117612.94988

PM7_Dipole_Debye 7.1894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 652.54

PM7_COSMO_Volue_cubic_ang 928.01

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 3.1137094576178797

OPENEYE_Name 4-[2-[4-[[3-[[3-[(4-carboxycyclohexyl)-ethyl-sulfamoyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid

SMILES c1cc(cc(c1)S(=O)(=O)N(C2CCC(CC2)C(=O)O)CC)C(=O)Nc3ccc(nc3C(=O)Nc4ccc(cc4)CCc5ccc(cc5)C(=O)O)N6CCCCC6

Canonical_SMILES CCN(S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)O)N1CCCCC1)[C@@H]1CC[C@H](CC1)C(=O)O

InChI 1/C42H47N5O8S/c1-2-47(34-21-17-31(18-22-34)42(52)53)56(54,55)35-8-6-7-32(27-35)39(48)44-36-23-24-37(46-25-4-3-5-26-46)45-38(36)40(49)43-33-19-13-29(14-20-33)10-9-28-11-15-30(16-12-28)41(50)51/h6-8,11-16,19-20,23-24,27,31,34H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,43,49)(H,44,48)(H,50,51)(H,52,53)/f/h43-44,50,52H

InChI_3D 1S/C42H47N5O8S/c1-2-47(34-21-17-31(18-22-34)42(52)53)56(54,55)35-8-6-7-32(27-35)39(48)44-36-23-24-37(46-25-4-3-5-26-46)45-38(36)40(49)43-33-19-13-29(14-20-33)10-9-28-11-15-30(16-12-28)41(50)51/h6-8,11-16,19-20,23-24,27,31,34H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,43,49)(H,44,48)(H,50,51)(H,52,53)/t31-,34-

AuxInfo 1/1/N:39,42,28,29,30,1,2,12,40,41,5,6,7,8,3,4,31,32,9,10,33,34,11,13,35,36,14,17,18,15,37,16,19,38,21,20,23,22,24,26,25,27,46,45,43,44,47,48,50,49,54,51,55,52,53,56/E:(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(50,51)(52,53)(54,55)/F:39,42,28,29,30,1,2,12,40,41,5,6,7,8,3,4,31,32,9,10,33,34,11,13,35,36,14,17,18,15,37,16,19,38,21,20,23,22,24,26,25,27,46,45,43,44,47,48,50,54,49,55,51,52,53,56/E:(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(54,55)/CRV:56.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;;s1;d11;;s3d4;s2d14;s5d6;s7d8;s9d10;s11;d12s14;d20;s13;s16;s15;s22;;;s28;s28;;;s31;s32;s29;s30;s27s31s32;s33s34;;s17;s18s40;s39;s22d23;s23s35s36;s20s24;s19s26;s38s42;d24;d25;d26;d27;;;s25;s27;s21s47d52d53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s45;s46;s54;s55;/rC:3.4598,-3.0101,0;2.5966,-2.505,0;8.6959,5.99,0;7.8329,7.4951,0;7.8239,5.49,0;6.9608,6.9951,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;;4.3318,-2.51,0;-.8675,.4975,0;3.4686,-1.0049,0;8.696,6.99,0;2.5966,-1.505,0;6.952,5.99,0;4.3495,4.4976,0;2.6054,3.4976,0;.8675,.4975,0;4.3406,-1.5049,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;9.5635,7.4875,0;1.735,2.0001,0;7.384,3.0238,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;7.7184,1.0834,0;6.3947,2.2051,0;7.0685,.3165,0;5.7449,1.4382,0;-1.7439,3.0052,0;-2.607,1.5001,0;7.3782,2.0238,0;6.0785,.4901,0;7.8047,-1.515,0;6.0845,5.4925,0;5.217,4.9951,0;6.9401,-1.0124,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;1.7379,3.0001,0;6.0756,-.5099,0;.8646,-1.5025,0;10.428,6.9849,0;2.5995,1.4976,0;8.253,3.5187,0;4.7106,-.1399,0;5.7056,-1.8749,0;9.5664,8.4875,0;6.5209,3.5288,0;5.2081,-1.0074,0;3.4576,-3.5101,0;2.1629,-2.7538,0;9.1286,5.7393,0;7.8351,7.9951,0;7.8239,4.99,0;6.5293,7.2476,0;4.782,3.247,0;3.4886,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;4.7633,-2.7625,0;-1.3001,.2469,0;3.4686,-.5049,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;8.1521,1.3321,0;8.0383,.6991,0;5.9632,2.4576,0;6.5689,2.6738,0;7.5008,.0653,0;6.8971,-.1531,0;5.3097,1.1921,0;5.4261,1.8235,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;7.8709,2.1087,0;5.5855,.4066,0;8.056,-1.0827,0;7.5534,-1.9472,0;8.237,-1.7662,0;6.3332,5.0588,0;5.8357,5.9263,0;4.9682,5.4288,0;5.4657,4.5613,0;6.6889,-1.4447,0;7.1914,-.5802,0;2.1662,.2456,0;1.3057,3.2514,0;10.0002,8.7362,0;6.5239,4.0288,0;

Duplicates CHEMBL5195729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195729.sdf

Formula	C₄₂H₄₇N₅O₈S
MW	781.92
InChIKey	ZAMFPEKDJVOEJW-YSMVZFSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.65
logP	8.0057
PSA	194.69
MR	217.438
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.9173
PM7_Total_Energy_ev	-9264.72405
PM7_Electronic_Energy_ev	-117612.94988
PM7_Dipole_Debye	7.1894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	652.54
PM7_COSMO_Volue_cubic_ang	928.01
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	3.1137094576178797
OPENEYE_Name	4-[2-[4-[[3-[[3-[(4-carboxycyclohexyl)-ethyl-sulfamoyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
SMILES	c1cc(cc(c1)S(=O)(=O)N(C2CCC(CC2)C(=O)O)CC)C(=O)Nc3ccc(nc3C(=O)Nc4ccc(cc4)CCc5ccc(cc5)C(=O)O)N6CCCCC6
Canonical_SMILES	CCN(S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)O)N1CCCCC1)[C@@H]1CC[C@H](CC1)C(=O)O
InChI	1/C42H47N5O8S/c1-2-47(34-21-17-31(18-22-34)42(52)53)56(54,55)35-8-6-7-32(27-35)39(48)44-36-23-24-37(46-25-4-3-5-26-46)45-38(36)40(49)43-33-19-13-29(14-20-33)10-9-28-11-15-30(16-12-28)41(50)51/h6-8,11-16,19-20,23-24,27,31,34H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,43,49)(H,44,48)(H,50,51)(H,52,53)/f/h43-44,50,52H
InChI_3D	1S/C42H47N5O8S/c1-2-47(34-21-17-31(18-22-34)42(52)53)56(54,55)35-8-6-7-32(27-35)39(48)44-36-23-24-37(46-25-4-3-5-26-46)45-38(36)40(49)43-33-19-13-29(14-20-33)10-9-28-11-15-30(16-12-28)41(50)51/h6-8,11-16,19-20,23-24,27,31,34H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,43,49)(H,44,48)(H,50,51)(H,52,53)/t31-,34-
AuxInfo	1/1/N:39,42,28,29,30,1,2,12,40,41,5,6,7,8,3,4,31,32,9,10,33,34,11,13,35,36,14,17,18,15,37,16,19,38,21,20,23,22,24,26,25,27,46,45,43,44,47,48,50,49,54,51,55,52,53,56/E:(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(50,51)(52,53)(54,55)/F:39,42,28,29,30,1,2,12,40,41,5,6,7,8,3,4,31,32,9,10,33,34,11,13,35,36,14,17,18,15,37,16,19,38,21,20,23,22,24,26,25,27,46,45,43,44,47,48,50,54,49,55,51,52,53,56/E:(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(54,55)/CRV:56.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;;s1;d11;;s3d4;s2d14;s5d6;s7d8;s9d10;s11;d12s14;d20;s13;s16;s15;s22;;;s28;s28;;;s31;s32;s29;s30;s27s31s32;s33s34;;s17;s18s40;s39;s22d23;s23s35s36;s20s24;s19s26;s38s42;d24;d25;d26;d27;;;s25;s27;s21s47d52d53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s45;s46;s54;s55;/rC:3.4598,-3.0101,0;2.5966,-2.505,0;8.6959,5.99,0;7.8329,7.4951,0;7.8239,5.49,0;6.9608,6.9951,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;;4.3318,-2.51,0;-.8675,.4975,0;3.4686,-1.0049,0;8.696,6.99,0;2.5966,-1.505,0;6.952,5.99,0;4.3495,4.4976,0;2.6054,3.4976,0;.8675,.4975,0;4.3406,-1.5049,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;9.5635,7.4875,0;1.735,2.0001,0;7.384,3.0238,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;7.7184,1.0834,0;6.3947,2.2051,0;7.0685,.3165,0;5.7449,1.4382,0;-1.7439,3.0052,0;-2.607,1.5001,0;7.3782,2.0238,0;6.0785,.4901,0;7.8047,-1.515,0;6.0845,5.4925,0;5.217,4.9951,0;6.9401,-1.0124,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;1.7379,3.0001,0;6.0756,-.5099,0;.8646,-1.5025,0;10.428,6.9849,0;2.5995,1.4976,0;8.253,3.5187,0;4.7106,-.1399,0;5.7056,-1.8749,0;9.5664,8.4875,0;6.5209,3.5288,0;5.2081,-1.0074,0;3.4576,-3.5101,0;2.1629,-2.7538,0;9.1286,5.7393,0;7.8351,7.9951,0;7.8239,4.99,0;6.5293,7.2476,0;4.782,3.247,0;3.4886,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;4.7633,-2.7625,0;-1.3001,.2469,0;3.4686,-.5049,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;8.1521,1.3321,0;8.0383,.6991,0;5.9632,2.4576,0;6.5689,2.6738,0;7.5008,.0653,0;6.8971,-.1531,0;5.3097,1.1921,0;5.4261,1.8235,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;7.8709,2.1087,0;5.5855,.4066,0;8.056,-1.0827,0;7.5534,-1.9472,0;8.237,-1.7662,0;6.3332,5.0588,0;5.8357,5.9263,0;4.9682,5.4288,0;5.4657,4.5613,0;6.6889,-1.4447,0;7.1914,-.5802,0;2.1662,.2456,0;1.3057,3.2514,0;10.0002,8.7362,0;6.5239,4.0288,0;
Duplicates	CHEMBL5195729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195729.sdf