CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111382 (12392)

Formula C₂₉H₃₃N₃O₃

MW 471.6

InChIKey DZCVRJVSSZZIMQ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.9614

PSA 75.43

MR 139.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.28001

PM7_Total_Energy_ev -5451.9501

PM7_Electronic_Energy_ev -52641.73189

PM7_Dipole_Debye 5.90507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 484.82

PM7_COSMO_Volue_cubic_ang 594.21

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 2.2219572633501667

OPENEYE_Name (6~{S})-1-(2-cyclohexylethyl)-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)CCC5CCCCC5)CC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2n(CCC3CCCCC3)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C29H33N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h2-3,6-9,12-15,20-21,26-27H,1,4-5,10-11,16-19H2,(H,34,35)/f/h34H

InChI_3D 1S/C29H33N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h2-3,6-9,12-15,20-21,26-27H,1,4-5,10-11,16-19H2,(H,34,35)/t26-/m0/s1

AuxInfo 1/1/N:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,27,28,19,18,11,26,12,13,14,15,25,29,17,16,30,31,32,34,33,35/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)(34,35)/F:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,27,28,19,18,11,26,12,13,14,15,25,29,17,16,30,31,32,34,35,33/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;;;s14;s15;;s20;s20;s21;s22;s16s19;s23s24;s26;s27;s12s13s17;d11s14;s11s15s28;s17s18s25;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s35;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;5.5598,4.9394,0;5.5956,3.94,0;4.6791,5.4132,0;4.7421,3.409,0;3.8256,4.8822,0;;3.8527,3.8774,0;3.3119,2.2131,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;5.7157,5.4144,0;6.0548,4.8693,0;6.0847,4.0439,0;5.7824,3.4762,0;4.3457,5.7857,0;4.9885,5.806,0;5.0766,3.0374,0;4.435,3.0144,0;3.3359,4.7811,0;3.6401,5.3465,0;-.4922,-.0878,0;3.3579,3.949,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL111382

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111382.sdf

Formula	C₂₉H₃₃N₃O₃
MW	471.6
InChIKey	DZCVRJVSSZZIMQ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.9614
PSA	75.43
MR	139.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.28001
PM7_Total_Energy_ev	-5451.9501
PM7_Electronic_Energy_ev	-52641.73189
PM7_Dipole_Debye	5.90507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	484.82
PM7_COSMO_Volue_cubic_ang	594.21
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	2.2219572633501667
OPENEYE_Name	(6~{S})-1-(2-cyclohexylethyl)-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)CCC5CCCCC5)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2n(CCC3CCCCC3)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C29H33N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h2-3,6-9,12-15,20-21,26-27H,1,4-5,10-11,16-19H2,(H,34,35)/f/h34H
InChI_3D	1S/C29H33N3O3/c33-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)32-19-24-25(18-26(32)29(34)35)31(20-30-24)17-16-21-10-4-1-5-11-21/h2-3,6-9,12-15,20-21,26-27H,1,4-5,10-11,16-19H2,(H,34,35)/t26-/m0/s1
AuxInfo	1/1/N:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,27,28,19,18,11,26,12,13,14,15,25,29,17,16,30,31,32,34,33,35/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)(34,35)/F:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,27,28,19,18,11,26,12,13,14,15,25,29,17,16,30,31,32,34,35,33/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(22,23)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;;;s14;s15;;s20;s20;s21;s22;s16s19;s23s24;s26;s27;s12s13s17;d11s14;s11s15s28;s17s18s25;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s35;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;5.5598,4.9394,0;5.5956,3.94,0;4.6791,5.4132,0;4.7421,3.409,0;3.8256,4.8822,0;;3.8527,3.8774,0;3.3119,2.2131,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;5.7157,5.4144,0;6.0548,4.8693,0;6.0847,4.0439,0;5.7824,3.4762,0;4.3457,5.7857,0;4.9885,5.806,0;5.0766,3.0374,0;4.435,3.0144,0;3.3359,4.7811,0;3.6401,5.3465,0;-.4922,-.0878,0;3.3579,3.949,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL111382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111382.sdf