CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109561_t0 (10280)

Formula C₃₀H₂₇N₅O₈

MW 585.57

InChIKey AVMRCXMMAIVHAS-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.05

logP 5.0019

PSA 183.98

MR 158.72

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.46165

PM7_Total_Energy_ev -7335.7857

PM7_Electronic_Energy_ev -71292.96774

PM7_Dipole_Debye 11.76376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 552.57

PM7_COSMO_Volue_cubic_ang 662.4

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.8341278719034784

OPENEYE_Name (6~{S})-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methyl-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1cc(ccc1C(c2ccc(cc2)[N+](=O)[O-])C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)C)OC)CC3C(=O)O)[N+](=O)[O-]

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccc(cc1)[N](=O)O)c1ccc(cc1)[N](=O)O

InChI 1/C30H27N5O8/c1-18-13-19(3-12-27(18)43-2)15-32-17-31-24-16-33(26(30(37)38)14-25(24)32)29(36)28(20-4-8-22(9-5-20)34(39)40)21-6-10-23(11-7-21)35(41)42/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H29N5O8/c1-18-13-19(3-12-27(18)43-2)15-32-17-31-24-16-33(26(30(37)38)14-25(24)32)29(36)28(20-4-8-22(9-5-20)34(39)40)21-6-10-23(11-7-21)35(41)42/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/t26-/m0/s1

AuxInfo 1/1/N:27,28,5,1,2,3,4,6,7,8,9,10,11,25,29,24,12,16,15,13,14,17,18,20,21,26,19,30,23,22,31,32,33,34,35,39,38,42,36,40,37,41,43/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(34,35)(37,38)(39,40,41,42)/F:27,28,5,1,2,3,4,6,7,8,9,10,11,25,29,24,12,16,15,13,14,17,18,20,21,26,19,30,23,22,31,32,33,34,35,39,42,38,36,40,37,41,43/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(34,35)(39,40,41,42)/CRV:34.5,35.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d16;;d20;;;s20;s21;s22s25;s16;;s15;s13s14s23;d12s20;s12s21s29;s23s24s26;s17;s18;s34;s35;d22;d23;d34;d35;s22;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s42;/rC:-1.7283,-4.7557,0;.0067,-4.7533,0;-3.1126,-1.6427,0;-3.1102,-3.3777,0;4.2907,2.4181,0;-1.7269,-5.7609,0;.0081,-5.7585,0;-4.1178,-1.6441,0;-4.1154,-3.3791,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;2.9513,3.9103,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;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;;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-.8572,-7.2674,0;-5.6243,-2.5137,0;-1.7226,-7.7686,0;-6.1255,-1.6484,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0095,-7.7662,0;-6.1231,-3.3804,0;.0349,2.4107,0;4.2423,5.0761,0;-2.1613,-4.5057,0;.439,-4.5021,0;-2.8626,-1.2097,0;-2.859,-3.81,0;4.6247,2.0461,0;-2.1603,-6.0103,0;.4422,-6.0066,0;-4.3672,-1.2107,0;-4.3635,-3.8132,0;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;-.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;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109561_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109561_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109561_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109561_t0.sdf

Formula	C₃₀H₂₇N₅O₈
MW	585.57
InChIKey	AVMRCXMMAIVHAS-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.05
logP	5.0019
PSA	183.98
MR	158.72
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.46165
PM7_Total_Energy_ev	-7335.7857
PM7_Electronic_Energy_ev	-71292.96774
PM7_Dipole_Debye	11.76376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	552.57
PM7_COSMO_Volue_cubic_ang	662.4
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.8341278719034784
OPENEYE_Name	(6~{S})-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methyl-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1cc(ccc1C(c2ccc(cc2)[N+](=O)[O-])C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)C)OC)CC3C(=O)O)[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccc(cc1)[N](=O)O)c1ccc(cc1)[N](=O)O
InChI	1/C30H27N5O8/c1-18-13-19(3-12-27(18)43-2)15-32-17-31-24-16-33(26(30(37)38)14-25(24)32)29(36)28(20-4-8-22(9-5-20)34(39)40)21-6-10-23(11-7-21)35(41)42/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H29N5O8/c1-18-13-19(3-12-27(18)43-2)15-32-17-31-24-16-33(26(30(37)38)14-25(24)32)29(36)28(20-4-8-22(9-5-20)34(39)40)21-6-10-23(11-7-21)35(41)42/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/t26-/m0/s1
AuxInfo	1/1/N:27,28,5,1,2,3,4,6,7,8,9,10,11,25,29,24,12,16,15,13,14,17,18,20,21,26,19,30,23,22,31,32,33,34,35,39,38,42,36,40,37,41,43/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(34,35)(37,38)(39,40,41,42)/F:27,28,5,1,2,3,4,6,7,8,9,10,11,25,29,24,12,16,15,13,14,17,18,20,21,26,19,30,23,22,31,32,33,34,35,39,42,38,36,40,37,41,43/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(34,35)(39,40,41,42)/CRV:34.5,35.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d16;;d20;;;s20;s21;s22s25;s16;;s15;s13s14s23;d12s20;s12s21s29;s23s24s26;s17;s18;s34;s35;d22;d23;d34;d35;s22;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s42;/rC:-1.7283,-4.7557,0;.0067,-4.7533,0;-3.1126,-1.6427,0;-3.1102,-3.3777,0;4.2907,2.4181,0;-1.7269,-5.7609,0;.0081,-5.7585,0;-4.1178,-1.6441,0;-4.1154,-3.3791,0;4.6013,3.3741,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;2.9513,3.9103,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;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;;1.7765,5.2074,0;5.2204,5.284,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-.8572,-7.2674,0;-5.6243,-2.5137,0;-1.7226,-7.7686,0;-6.1255,-1.6484,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0095,-7.7662,0;-6.1231,-3.3804,0;.0349,2.4107,0;4.2423,5.0761,0;-2.1613,-4.5057,0;.439,-4.5021,0;-2.8626,-1.2097,0;-2.859,-3.81,0;4.6247,2.0461,0;-2.1603,-6.0103,0;.4422,-6.0066,0;-4.3672,-1.2107,0;-4.3635,-3.8132,0;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;-.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;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109561_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109561_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109561_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109561_t0.sdf