CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111287_t1 (12281)

Formula C₂₉H₂₅N₄O₆

MW 525.54

InChIKey ROPIHQPYTVGHDI-XLJKIHRTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 4.4793

PSA 130.48

MR 148.093

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.92077

PM7_Total_Energy_ev -6413.33446

PM7_Electronic_Energy_ev -60812.8495

PM7_Dipole_Debye 12.01483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.073

PM7_LUMO_Energy_ev 0.517

PM7_COSMO_Area_square_ang 500.94

PM7_COSMO_Volue_cubic_ang 608.35

PM7_Electron_Affinity_ev -0.517

PM7_Ionization_Energy_ev 5.073

PM7_Energy_Gap_ev 5.59

PM7_Global_Hardness_ev 2.795

PM7_Global_Softness_ev 0.35778175313059035

PM7_Chemical_Potential_ev -2.278

PM7_Electronigativity_ev 2.278

PM7_Back_Donation_Energy_ev -0.69875

PM7_Electrophilicity_ev 0.9283155635062612

OPENEYE_Name (6~{S})-5-(2,2-diphenylacetyl)-1-[(4-methoxy-3-nitro-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)N(=O)=O)OC)CC3C(=O)[O-]

Canonical_SMILES COc1ccc(cc1N(=O)=O)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C29H26N4O6/c1-39-26-13-12-19(14-24(26)33(37)38)16-31-18-30-22-17-32(25(29(35)36)15-23(22)31)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/p-1/fC29H25N4O6/q-1

InChI_3D 1S/C29H26N4O6/c1-39-26-13-12-19(14-24(26)33(37)38)16-31-18-30-22-17-32(25(29(35)36)15-23(22)31)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/t25-/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,25,28,24,14,17,15,16,20,21,18,26,19,29,23,22,30,31,32,33,36,35,38,34,37,39/E:(2,3)(4,5,6,7)(8,9,10,11)(20,21)(35,36)(37,38)/F:m/E:m/CRV:33.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;s20;s21;s22s25;;s17;s15s16s23;d14s20;s14s21s28;s23s24s26;s18;d33;d22;d23;d33;s22;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;/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;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;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;;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;2.28,4.6515,0;2.5862,5.6035,0;.0349,2.4107,0;-1.732,-1.0082,0;1.3024,4.4408,0;-1.5904,1.812,0;4.2423,5.0761,0;-.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;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;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;

Duplicates CHEMBL111287_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111287_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111287_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111287_t1.sdf

Formula	C₂₉H₂₅N₄O₆
MW	525.54
InChIKey	ROPIHQPYTVGHDI-XLJKIHRTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	4.4793
PSA	130.48
MR	148.093
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.92077
PM7_Total_Energy_ev	-6413.33446
PM7_Electronic_Energy_ev	-60812.8495
PM7_Dipole_Debye	12.01483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.073
PM7_LUMO_Energy_ev	0.517
PM7_COSMO_Area_square_ang	500.94
PM7_COSMO_Volue_cubic_ang	608.35
PM7_Electron_Affinity_ev	-0.517
PM7_Ionization_Energy_ev	5.073
PM7_Energy_Gap_ev	5.59
PM7_Global_Hardness_ev	2.795
PM7_Global_Softness_ev	0.35778175313059035
PM7_Chemical_Potential_ev	-2.278
PM7_Electronigativity_ev	2.278
PM7_Back_Donation_Energy_ev	-0.69875
PM7_Electrophilicity_ev	0.9283155635062612
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-[(4-methoxy-3-nitro-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)N(=O)=O)OC)CC3C(=O)[O-]
Canonical_SMILES	COc1ccc(cc1N(=O)=O)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C29H26N4O6/c1-39-26-13-12-19(14-24(26)33(37)38)16-31-18-30-22-17-32(25(29(35)36)15-23(22)31)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/p-1/fC29H25N4O6/q-1
InChI_3D	1S/C29H26N4O6/c1-39-26-13-12-19(14-24(26)33(37)38)16-31-18-30-22-17-32(25(29(35)36)15-23(22)31)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,25,27H,15-17H2,1H3,(H,35,36)/t25-/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,25,28,24,14,17,15,16,20,21,18,26,19,29,23,22,30,31,32,33,36,35,38,34,37,39/E:(2,3)(4,5,6,7)(8,9,10,11)(20,21)(35,36)(37,38)/F:m/E:m/CRV:33.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;s20;s21;s22s25;;s17;s15s16s23;d14s20;s14s21s28;s23s24s26;s18;d33;d22;d23;d33;s22;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;/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;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;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;;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;2.28,4.6515,0;2.5862,5.6035,0;.0349,2.4107,0;-1.732,-1.0082,0;1.3024,4.4408,0;-1.5904,1.812,0;4.2423,5.0761,0;-.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;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;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;
Duplicates	CHEMBL111287_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111287_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111287_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111287_t1.sdf