CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102351_s0 (2508)

Formula C₃₅H₄₂N₄O₅

MW 598.74

InChIKey UCTXVHZMOAZHBQ-XUHNTOMFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 6.4367

PSA 127.84

MR 176.551

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.42358

PM7_Total_Energy_ev -7089.08327

PM7_Electronic_Energy_ev -80916.32223

PM7_Dipole_Debye 5.81925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 563.28

PM7_COSMO_Volue_cubic_ang 758.26

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.3073856607310215

OPENEYE_Name (2~{S})-2-[(2~{S})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]-2-piperidyl]-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)C2CCCCN2C(=O)C(CC(C)C)NC(=O)Cc3ccc(cc3)NC(=O)Nc4ccccc4C

Canonical_SMILES CC(C[C@@H](C(=O)N1CCCC[C@H]1[C@H](c1ccccc1)C(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C

InChI 1/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/f/h36-38,42H

InChI_3D 1S/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/t29-,30-,32-/m0/s1

AuxInfo 1/1/N:29,30,28,1,2,3,4,5,23,24,8,6,7,11,25,9,10,12,13,26,32,31,35,16,14,15,17,18,34,27,20,33,19,21,22,37,39,38,36,41,40,42,44,43/E:(1,2)(5,6)(12,13)(16,17)(18,19)(42,43)/F:29,30,28,1,2,3,4,5,23,24,8,6,7,11,25,9,10,12,13,26,32,31,35,16,14,15,17,18,34,27,20,33,19,21,22,37,39,38,36,41,40,44,42,43/E:(1,2)(5,6)(12,13)(16,17)(18,19)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;;s23;s23;s24;s25;s16;;;s14s20;;s15s21s27;s19s32;s29s30s32;s19s26s27;s17s22;s18s22;s20s34;d19;d20;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s44;/rC:5.001,1.8448,0;4.2343,1.2028,0;4.8341,2.8308,0;6.1496,11.1976,0;5.6521,10.3301,0;3.2911,1.5503,0;3.8909,3.1783,0;5.6521,12.0651,0;-.3686,8.5891,0;1.134,7.7216,0;4.6469,10.3301,0;.134,9.4596,0;1.6366,8.5921,0;.134,7.7245,0;3.1146,2.5398,0;4.6469,12.0651,0;1.1392,9.4656,0;4.1392,11.1976,0;0,3.7604,0;-.866,5.9925,0;1.8182,4.0831,0;2.6392,10.3316,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1494,12.9326,0;-3.0981,4.3944,0;-3.4641,5.7604,0;-.366,6.8585,0;-1.7321,4.7604,0;1.4725,3.1448,0;-.866,4.2604,0;-2.5981,5.2604,0;0,2.0104,0;1.6392,10.3316,0;3.1392,11.1976,0;-.366,5.1264,0;.866,4.2604,0;-1.866,5.9925,0;2.8037,4.2529,0;3.1392,9.4656,0;1.1784,4.8517,0;5.4702,1.6719,0;4.3199,.7101,0;5.2189,3.1501,0;6.6496,11.1976,0;5.9027,9.8975,0;2.9077,1.2292,0;3.8075,3.6713,0;5.9027,12.4978,0;-.8686,8.5884,0;1.3834,7.2882,0;4.3982,9.8964,0;-.1172,9.8919,0;2.1366,8.5907,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.7157,12.6839,0;4.5832,13.1813,0;3.9007,13.3664,0;-2.6651,4.1444,0;-3.5311,4.6444,0;-3.3481,3.9614,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;.067,6.6085,0;-.799,7.1085,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.0033,3.3177,0;-1.116,3.8274,0;-2.3481,5.6934,0;1.3892,10.7646,0;2.8892,11.6306,0;.134,5.1264,0;1.3513,5.3209,0;

Duplicates CHEMBL102351_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102351_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102351_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102351_s0.sdf

Formula	C₃₅H₄₂N₄O₅
MW	598.74
InChIKey	UCTXVHZMOAZHBQ-XUHNTOMFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	6.4367
PSA	127.84
MR	176.551
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.42358
PM7_Total_Energy_ev	-7089.08327
PM7_Electronic_Energy_ev	-80916.32223
PM7_Dipole_Debye	5.81925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	563.28
PM7_COSMO_Volue_cubic_ang	758.26
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.3073856607310215
OPENEYE_Name	(2~{S})-2-[(2~{S})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]-2-piperidyl]-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)C2CCCCN2C(=O)C(CC(C)C)NC(=O)Cc3ccc(cc3)NC(=O)Nc4ccccc4C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCCC[C@H]1[C@H](c1ccccc1)C(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/f/h36-38,42H
InChI_3D	1S/C35H42N4O5/c1-23(2)21-29(33(41)39-20-10-9-15-30(39)32(34(42)43)26-12-5-4-6-13-26)37-31(40)22-25-16-18-27(19-17-25)36-35(44)38-28-14-8-7-11-24(28)3/h4-8,11-14,16-19,23,29-30,32H,9-10,15,20-22H2,1-3H3,(H,37,40)(H,42,43)(H2,36,38,44)/t29-,30-,32-/m0/s1
AuxInfo	1/1/N:29,30,28,1,2,3,4,5,23,24,8,6,7,11,25,9,10,12,13,26,32,31,35,16,14,15,17,18,34,27,20,33,19,21,22,37,39,38,36,41,40,42,44,43/E:(1,2)(5,6)(12,13)(16,17)(18,19)(42,43)/F:29,30,28,1,2,3,4,5,23,24,8,6,7,11,25,9,10,12,13,26,32,31,35,16,14,15,17,18,34,27,20,33,19,21,22,37,39,38,36,41,40,44,42,43/E:(1,2)(5,6)(12,13)(16,17)(18,19)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;;s23;s23;s24;s25;s16;;;s14s20;;s15s21s27;s19s32;s29s30s32;s19s26s27;s17s22;s18s22;s20s34;d19;d20;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s44;/rC:5.001,1.8448,0;4.2343,1.2028,0;4.8341,2.8308,0;6.1496,11.1976,0;5.6521,10.3301,0;3.2911,1.5503,0;3.8909,3.1783,0;5.6521,12.0651,0;-.3686,8.5891,0;1.134,7.7216,0;4.6469,10.3301,0;.134,9.4596,0;1.6366,8.5921,0;.134,7.7245,0;3.1146,2.5398,0;4.6469,12.0651,0;1.1392,9.4656,0;4.1392,11.1976,0;0,3.7604,0;-.866,5.9925,0;1.8182,4.0831,0;2.6392,10.3316,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1494,12.9326,0;-3.0981,4.3944,0;-3.4641,5.7604,0;-.366,6.8585,0;-1.7321,4.7604,0;1.4725,3.1448,0;-.866,4.2604,0;-2.5981,5.2604,0;0,2.0104,0;1.6392,10.3316,0;3.1392,11.1976,0;-.366,5.1264,0;.866,4.2604,0;-1.866,5.9925,0;2.8037,4.2529,0;3.1392,9.4656,0;1.1784,4.8517,0;5.4702,1.6719,0;4.3199,.7101,0;5.2189,3.1501,0;6.6496,11.1976,0;5.9027,9.8975,0;2.9077,1.2292,0;3.8075,3.6713,0;5.9027,12.4978,0;-.8686,8.5884,0;1.3834,7.2882,0;4.3982,9.8964,0;-.1172,9.8919,0;2.1366,8.5907,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.7157,12.6839,0;4.5832,13.1813,0;3.9007,13.3664,0;-2.6651,4.1444,0;-3.5311,4.6444,0;-3.3481,3.9614,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;.067,6.6085,0;-.799,7.1085,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.0033,3.3177,0;-1.116,3.8274,0;-2.3481,5.6934,0;1.3892,10.7646,0;2.8892,11.6306,0;.134,5.1264,0;1.3513,5.3209,0;
Duplicates	CHEMBL102351_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102351_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102351_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102351_s0.sdf