CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109562 (10282)

Formula C₂₉H₃₃N₃O₄

MW 487.6

InChIKey POSHVRGFMXEEGO-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.4263

PSA 84.66

MR 141.554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.13632

PM7_Total_Energy_ev -5746.80073

PM7_Electronic_Energy_ev -58411.71694

PM7_Dipole_Debye 9.06199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 468.58

PM7_COSMO_Volue_cubic_ang 593.31

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.4215271311194795

OPENEYE_Name (6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)C2(CCCCC2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)C)OC)CC3C(=O)O

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C1(CCCCC1)c1ccccc1

InChI 1/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/t25-/m0/s1

AuxInfo 1/1/N:27,28,1,20,2,3,21,22,4,5,6,7,23,24,8,19,29,18,9,12,11,10,14,15,25,13,17,16,26,30,31,32,34,35,33,36/E:(5,6)(7,8)(9,10)(13,14)(33,34)/F:27,28,1,20,2,3,21,22,4,5,6,7,23,24,8,19,29,18,9,12,11,10,14,15,25,13,17,16,26,30,31,32,35,34,33,36/E:(5,6)(7,8)(9,10)(13,14)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;;s14;s15;;s20;s20;s21;s22;s17s19;s10s16s23s24;s12;;s11;d9s14;s9s15s29;s16s18s25;d16;d17;s17;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s35;/rC:-5.2186,-2.9997,0;-4.5821,-2.2284,0;-4.8742,-3.9386,0;-3.5912,-2.3976,0;-3.8834,-4.1079,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-3.2369,-3.3382,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-1.5143,-1.8829,0;-.6049,1.6421,0;.868,-1.5037,0;.868,.5079,0;-.2144,-5.1686,0;-1.1982,-5.3484,0;.1272,-4.2287,0;-1.8469,-4.5806,0;-.5215,-3.4609,0;;-1.5119,-3.6329,0;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-2.381,-1.3841,0;.0349,2.4107,0;-1.5904,1.812,0;4.2423,5.0761,0;-5.7114,-2.9155,0;-4.7563,-1.7597,0;-5.1942,-4.3229,0;-3.273,-2.012,0;-3.7113,-4.5773,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;.2782,-5.2543,0;-.2123,-5.6686,0;-1.0247,-5.8174,0;-1.6301,-5.6003,0;.4476,-3.8449,0;.5605,-4.4781,0;-2.1662,-4.9653,0;-2.2817,-4.3338,0;-.6923,-2.9909,0;-.0889,-3.2103,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9103,1.4277,0;

Duplicates CHEMBL109562

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109562.sdf

Formula	C₂₉H₃₃N₃O₄
MW	487.6
InChIKey	POSHVRGFMXEEGO-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.4263
PSA	84.66
MR	141.554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.13632
PM7_Total_Energy_ev	-5746.80073
PM7_Electronic_Energy_ev	-58411.71694
PM7_Dipole_Debye	9.06199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	468.58
PM7_COSMO_Volue_cubic_ang	593.31
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.4215271311194795
OPENEYE_Name	(6~{S})-1-[(4-methoxy-3-methyl-phenyl)methyl]-5-(1-phenylcyclohexanecarbonyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C2(CCCCC2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)C)OC)CC3C(=O)O
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C1(CCCCC1)c1ccccc1
InChI	1/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H33N3O4/c1-20-15-21(11-12-26(20)36-2)17-31-19-30-23-18-32(25(27(33)34)16-24(23)31)28(35)29(13-7-4-8-14-29)22-9-5-3-6-10-22/h3,5-6,9-12,15,19,25H,4,7-8,13-14,16-18H2,1-2H3,(H,33,34)/t25-/m0/s1
AuxInfo	1/1/N:27,28,1,20,2,3,21,22,4,5,6,7,23,24,8,19,29,18,9,12,11,10,14,15,25,13,17,16,26,30,31,32,34,35,33,36/E:(5,6)(7,8)(9,10)(13,14)(33,34)/F:27,28,1,20,2,3,21,22,4,5,6,7,23,24,8,19,29,18,9,12,11,10,14,15,25,13,17,16,26,30,31,32,35,34,33,36/E:(5,6)(7,8)(9,10)(13,14)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;;s14;s15;;s20;s20;s21;s22;s17s19;s10s16s23s24;s12;;s11;d9s14;s9s15s29;s16s18s25;d16;d17;s17;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s35;/rC:-5.2186,-2.9997,0;-4.5821,-2.2284,0;-4.8742,-3.9386,0;-3.5912,-2.3976,0;-3.8834,-4.1079,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-3.2369,-3.3382,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-1.5143,-1.8829,0;-.6049,1.6421,0;.868,-1.5037,0;.868,.5079,0;-.2144,-5.1686,0;-1.1982,-5.3484,0;.1272,-4.2287,0;-1.8469,-4.5806,0;-.5215,-3.4609,0;;-1.5119,-3.6329,0;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-2.381,-1.3841,0;.0349,2.4107,0;-1.5904,1.812,0;4.2423,5.0761,0;-5.7114,-2.9155,0;-4.7563,-1.7597,0;-5.1942,-4.3229,0;-3.273,-2.012,0;-3.7113,-4.5773,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;.2782,-5.2543,0;-.2123,-5.6686,0;-1.0247,-5.8174,0;-1.6301,-5.6003,0;.4476,-3.8449,0;.5605,-4.4781,0;-2.1662,-4.9653,0;-2.2817,-4.3338,0;-.6923,-2.9909,0;-.0889,-3.2103,0;-.4922,-.0878,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9103,1.4277,0;
Duplicates	CHEMBL109562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109562.sdf