CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111782 (12869)

Formula C₃₂H₃₄N₄O₃

MW 522.65

InChIKey KPIRASNIAXSTML-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 4.1

logP 4.8855

PSA 78.67

MR 156.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.80063

PM7_Total_Energy_ev -6019.22214

PM7_Electronic_Energy_ev -61159.45352

PM7_Dipole_Debye 8.11817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 530.8

PM7_COSMO_Volue_cubic_ang 649.71

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.0355

PM7_Electronigativity_ev 4.0355

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 1.955247958938648

OPENEYE_Name (6~{S})-1-[[4-(diethylamino)phenyl]methyl]-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)Cc5ccc(cc5)N(CC)CC)CC3C(=O)O

Canonical_SMILES CCN(c1ccc(cc1)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1)CC

InChI 1/C32H34N4O3/c1-3-34(4-2)26-17-15-23(16-18-26)20-35-22-33-27-21-36(29(32(38)39)19-28(27)35)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,29-30H,3-4,19-21H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C32H34N4O3/c1-3-34(4-2)26-17-15-23(16-18-26)20-35-22-33-27-21-36(29(32(38)39)19-28(27)35)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,29-30H,3-4,19-21H2,1-2H3,(H,38,39)/t29-/m0/s1

AuxInfo 1/1/N:27,28,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,32,23,22,33,36,34,35,38,37,39/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(24,25)(38,39)/F:27,28,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,32,23,22,33,36,34,35,38,39,37/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(24,25)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;;;s16;s27;s28;s17s18s23;d15s20;s15s21s29;s23s24s26;s19s30s31;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s39;/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;4.2907,2.4181,0;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;6.1986,5.4919,0;2.9041,6.5625,0;3.0029,1.262,0;5.2204,5.284,0;3.5732,5.8193,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2423,5.0761,0;-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;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;6.3025,5.0028,0;6.0946,5.981,0;6.6877,5.5958,0;3.2756,6.897,0;2.5325,6.2279,0;2.5695,6.934,0;3.4784,1.1075,0;2.5273,1.4166,0;5.1165,5.7731,0;5.3244,4.7949,0;3.2016,5.4847,0;3.9447,6.1538,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL111782

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111782.sdf

Formula	C₃₂H₃₄N₄O₃
MW	522.65
InChIKey	KPIRASNIAXSTML-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	4.1
logP	4.8855
PSA	78.67
MR	156.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.80063
PM7_Total_Energy_ev	-6019.22214
PM7_Electronic_Energy_ev	-61159.45352
PM7_Dipole_Debye	8.11817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	530.8
PM7_COSMO_Volue_cubic_ang	649.71
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.0355
PM7_Electronigativity_ev	4.0355
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	1.955247958938648
OPENEYE_Name	(6~{S})-1-[[4-(diethylamino)phenyl]methyl]-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)Cc5ccc(cc5)N(CC)CC)CC3C(=O)O
Canonical_SMILES	CCN(c1ccc(cc1)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1)CC
InChI	1/C32H34N4O3/c1-3-34(4-2)26-17-15-23(16-18-26)20-35-22-33-27-21-36(29(32(38)39)19-28(27)35)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,29-30H,3-4,19-21H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C32H34N4O3/c1-3-34(4-2)26-17-15-23(16-18-26)20-35-22-33-27-21-36(29(32(38)39)19-28(27)35)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,29-30H,3-4,19-21H2,1-2H3,(H,38,39)/t29-/m0/s1
AuxInfo	1/1/N:27,28,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,32,23,22,33,36,34,35,38,37,39/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(24,25)(38,39)/F:27,28,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,32,23,22,33,36,34,35,38,39,37/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(24,25)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;;;s16;s27;s28;s17s18s23;d15s20;s15s21s29;s23s24s26;s19s30s31;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s39;/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;4.2907,2.4181,0;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;6.1986,5.4919,0;2.9041,6.5625,0;3.0029,1.262,0;5.2204,5.284,0;3.5732,5.8193,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2423,5.0761,0;-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;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;6.3025,5.0028,0;6.0946,5.981,0;6.6877,5.5958,0;3.2756,6.897,0;2.5325,6.2279,0;2.5695,6.934,0;3.4784,1.1075,0;2.5273,1.4166,0;5.1165,5.7731,0;5.3244,4.7949,0;3.2016,5.4847,0;3.9447,6.1538,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL111782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111782.sdf