CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109384 (10074)

Formula C₂₈H₃₁N₃O₃

MW 457.57

InChIKey CGFDMSLBXIMNIR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

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 3.75

logP 4.5713

PSA 75.43

MR 135.02

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.67614

PM7_Total_Energy_ev -5301.99158

PM7_Electronic_Energy_ev -50914.67601

PM7_Dipole_Debye 5.8655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 461.16

PM7_COSMO_Volue_cubic_ang 564.98

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 2.217731870023671

OPENEYE_Name (6~{S})-1-(cyclohexylmethyl)-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)CC5CCCCC5)CC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2CC1CCCCC1

InChI 1/C28H31N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h2-3,6-9,12-15,19-20,25-26H,1,4-5,10-11,16-18H2,(H,33,34)/f/h33H

InChI_3D 1S/C28H31N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h2-3,6-9,12-15,19-20,25-26H,1,4-5,10-11,16-18H2,(H,33,34)/t25-/m0/s1

AuxInfo 1/1/N:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,19,27,18,11,26,12,13,14,15,25,28,17,16,29,30,31,33,32,34/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)(33,34)/F:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,19,27,18,11,26,12,13,14,15,25,28,17,16,29,30,31,33,34,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;;;s14;s15;;s20;s20;s21;s22;s16s19;s23s24;s26;s12s13s17;d11s14;s11s15s27;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;s34;/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;5.2507,3.9883,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;;3.5437,2.9264,0;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;5.4067,4.4634,0;5.7458,3.9182,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;-.4922,-.0878,0;3.0488,2.9979,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109384;CHEMBL2112497_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109384.sdf

Formula	C₂₈H₃₁N₃O₃
MW	457.57
InChIKey	CGFDMSLBXIMNIR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
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	3.75
logP	4.5713
PSA	75.43
MR	135.02
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.67614
PM7_Total_Energy_ev	-5301.99158
PM7_Electronic_Energy_ev	-50914.67601
PM7_Dipole_Debye	5.8655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	461.16
PM7_COSMO_Volue_cubic_ang	564.98
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	2.217731870023671
OPENEYE_Name	(6~{S})-1-(cyclohexylmethyl)-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)CC5CCCCC5)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2CC1CCCCC1
InChI	1/C28H31N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h2-3,6-9,12-15,19-20,25-26H,1,4-5,10-11,16-18H2,(H,33,34)/f/h33H
InChI_3D	1S/C28H31N3O3/c32-27(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31-18-23-24(16-25(31)28(33)34)30(19-29-23)17-20-10-4-1-5-11-20/h2-3,6-9,12-15,19-20,25-26H,1,4-5,10-11,16-18H2,(H,33,34)/t25-/m0/s1
AuxInfo	1/1/N:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,19,27,18,11,26,12,13,14,15,25,28,17,16,29,30,31,33,32,34/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)(33,34)/F:20,1,2,21,22,3,4,5,6,23,24,7,8,9,10,19,27,18,11,26,12,13,14,15,25,28,17,16,29,30,31,33,34,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;;;s14;s15;;s20;s20;s21;s22;s16s19;s23s24;s26;s12s13s17;d11s14;s11s15s27;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;s34;/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;5.2507,3.9883,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;;3.5437,2.9264,0;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;5.4067,4.4634,0;5.7458,3.9182,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;-.4922,-.0878,0;3.0488,2.9979,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109384;CHEMBL2112497_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109384.sdf