CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108287_p0_t0 (8849)

Formula C₃₁H₃₅N₇O₂S

MW 569.72

InChIKey UOJXXQBDFKUWIB-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 5.0505

PSA 126.56

MR 171.865

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.58789

PM7_Total_Energy_ev -6348.86451

PM7_Electronic_Energy_ev -67277.22374

PM7_Dipole_Debye 4.16179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 534.44

PM7_COSMO_Volue_cubic_ang 695.3

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.906905472636816

OPENEYE_Name (5~{S})-5-(2-phenylethyl)-3-[3-(1-piperidyl)propyl]-1-[[5-[2-(2~{H}-tetrazol-5-yl)phenyl]-2-thienyl]methyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)CCC2C(=O)N(C(=O)N2Cc3ccc(s3)c4ccccc4c5nn[nH]n5)CCCN6CCCCC6

Canonical_SMILES O=C1N(CCCN2CCCCC2)C(=O)N([C@H]1CCc1ccccc1)Cc1ccc(s1)c1ccccc1c1n[nH]nn1

InChI 1/C31H35N7O2S/c39-30-27(16-14-23-10-3-1-4-11-23)38(31(40)37(30)21-9-20-36-18-7-2-8-19-36)22-24-15-17-28(41-24)25-12-5-6-13-26(25)29-32-34-35-33-29/h1,3-6,10-13,15,17,27H,2,7-9,14,16,18-22H2,(H,32,33,34,35)/f/h34H

InChI_3D 1S/C31H35N7O2S/c39-30-27(16-14-23-10-3-1-4-11-23)38(31(40)37(30)21-9-20-36-18-7-2-8-19-36)22-24-15-17-28(41-24)25-12-5-6-13-26(25)29-32-34-35-33-29/h1,3-6,10-13,15,17,27H,2,7-9,14,16,18-22H2,(H,32,33,34,35)/t27-/m0/s1

AuxInfo 1/1/N:1,20,4,5,2,3,21,22,29,8,9,6,7,26,11,28,10,23,24,31,30,27,14,16,12,13,25,15,17,18,19,32,33,34,35,38,36,37,39,40,41/E:(3,4)(7,8)(10,11)(18,19)(32,33)(34,35)/F:1,20,4,5,2,3,21,22,29,8,9,6,7,26,11,28,10,23,24,31,30,27,14,16,12,13,25,15,17,18,19,33,32,35,34,38,36,37,39,40,41/E:(3,4)(7,8)(10,11)(18,19)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;d6;d7s12;d8s9;d10s12;d11;s13;;;;s20;s20;s21;s22;s18;s14;s16;s25s26;;s29;s29;s17;d17;d32;s33s34;s18s19s30;s19s25s27;s23s24s31;d18;d19;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;/rC:-6.1355,8.7434,0;5.0787,11.7432,0;5.8287,11.0818,0;-5.4689,9.4889,0;-5.8287,7.7916,0;4.129,11.4299,0;5.6271,10.097,0;-4.4856,9.2804,0;-4.8454,7.5831,0;2.1679,10.7184,0;1.36,10.1265,0;3.9273,10.4451,0;4.6753,9.7737,0;-4.1688,8.3265,0;2.9777,10.1319,0;1.6711,9.1744,0;4.4747,8.7941,0;-.8108,6.5981,0;.811,6.5982,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5004,7.5487,0;-3.1906,8.1191,0;1.0855,8.3639,0;-2.2123,7.9117,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;3.5629,8.3833,0;5.1519,8.0577,0;3.6746,7.3881,0;4.6553,7.1843,0;0,6.0104,0;.4999,7.5533,0;0,2.0104,0;-1.7619,6.2892,0;1.762,6.289,0;2.6757,9.1781,0;-6.6246,8.8471,0;5.179,12.2331,0;6.3029,11.2405,0;-5.6243,9.9641,0;-6.1637,7.4204,0;3.7554,11.7622,0;6.0021,9.7664,0;-4.1523,9.6531,0;-4.6921,7.1072,0;2.1665,11.2184,0;.8841,10.2796,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;-.4494,8.0461,0;-3.0869,8.6082,0;-3.2943,7.6299,0;1.4908,8.071,0;.6802,8.6567,0;-2.316,7.4225,0;-2.1086,8.4008,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;4.8612,6.7287,0;

Duplicates CHEMBL108287_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108287_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108287_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108287_p0_t0.sdf

Formula	C₃₁H₃₅N₇O₂S
MW	569.72
InChIKey	UOJXXQBDFKUWIB-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	5.0505
PSA	126.56
MR	171.865
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.58789
PM7_Total_Energy_ev	-6348.86451
PM7_Electronic_Energy_ev	-67277.22374
PM7_Dipole_Debye	4.16179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	534.44
PM7_COSMO_Volue_cubic_ang	695.3
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.906905472636816
OPENEYE_Name	(5~{S})-5-(2-phenylethyl)-3-[3-(1-piperidyl)propyl]-1-[[5-[2-(2~{H}-tetrazol-5-yl)phenyl]-2-thienyl]methyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)CCC2C(=O)N(C(=O)N2Cc3ccc(s3)c4ccccc4c5nn[nH]n5)CCCN6CCCCC6
Canonical_SMILES	O=C1N(CCCN2CCCCC2)C(=O)N([C@H]1CCc1ccccc1)Cc1ccc(s1)c1ccccc1c1n[nH]nn1
InChI	1/C31H35N7O2S/c39-30-27(16-14-23-10-3-1-4-11-23)38(31(40)37(30)21-9-20-36-18-7-2-8-19-36)22-24-15-17-28(41-24)25-12-5-6-13-26(25)29-32-34-35-33-29/h1,3-6,10-13,15,17,27H,2,7-9,14,16,18-22H2,(H,32,33,34,35)/f/h34H
InChI_3D	1S/C31H35N7O2S/c39-30-27(16-14-23-10-3-1-4-11-23)38(31(40)37(30)21-9-20-36-18-7-2-8-19-36)22-24-15-17-28(41-24)25-12-5-6-13-26(25)29-32-34-35-33-29/h1,3-6,10-13,15,17,27H,2,7-9,14,16,18-22H2,(H,32,33,34,35)/t27-/m0/s1
AuxInfo	1/1/N:1,20,4,5,2,3,21,22,29,8,9,6,7,26,11,28,10,23,24,31,30,27,14,16,12,13,25,15,17,18,19,32,33,34,35,38,36,37,39,40,41/E:(3,4)(7,8)(10,11)(18,19)(32,33)(34,35)/F:1,20,4,5,2,3,21,22,29,8,9,6,7,26,11,28,10,23,24,31,30,27,14,16,12,13,25,15,17,18,19,33,32,35,34,38,36,37,39,40,41/E:(3,4)(7,8)(10,11)(18,19)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;d6;d7s12;d8s9;d10s12;d11;s13;;;;s20;s20;s21;s22;s18;s14;s16;s25s26;;s29;s29;s17;d17;d32;s33s34;s18s19s30;s19s25s27;s23s24s31;d18;d19;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;/rC:-6.1355,8.7434,0;5.0787,11.7432,0;5.8287,11.0818,0;-5.4689,9.4889,0;-5.8287,7.7916,0;4.129,11.4299,0;5.6271,10.097,0;-4.4856,9.2804,0;-4.8454,7.5831,0;2.1679,10.7184,0;1.36,10.1265,0;3.9273,10.4451,0;4.6753,9.7737,0;-4.1688,8.3265,0;2.9777,10.1319,0;1.6711,9.1744,0;4.4747,8.7941,0;-.8108,6.5981,0;.811,6.5982,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5004,7.5487,0;-3.1906,8.1191,0;1.0855,8.3639,0;-2.2123,7.9117,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;3.5629,8.3833,0;5.1519,8.0577,0;3.6746,7.3881,0;4.6553,7.1843,0;0,6.0104,0;.4999,7.5533,0;0,2.0104,0;-1.7619,6.2892,0;1.762,6.289,0;2.6757,9.1781,0;-6.6246,8.8471,0;5.179,12.2331,0;6.3029,11.2405,0;-5.6243,9.9641,0;-6.1637,7.4204,0;3.7554,11.7622,0;6.0021,9.7664,0;-4.1523,9.6531,0;-4.6921,7.1072,0;2.1665,11.2184,0;.8841,10.2796,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;-.4494,8.0461,0;-3.0869,8.6082,0;-3.2943,7.6299,0;1.4908,8.071,0;.6802,8.6567,0;-2.316,7.4225,0;-2.1086,8.4008,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;4.8612,6.7287,0;
Duplicates	CHEMBL108287_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108287_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108287_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108287_p0_t0.sdf