CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111564_s0_t1 (12611)

Formula C₃₀H₂₈N₃O₅

MW 510.57

InChIKey NDEYDBCWODJAPY-SLOAFKDQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.62

logP 4.0565

PSA 93.89

MR 145.763

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.23852

PM7_Total_Energy_ev -6097.9809

PM7_Electronic_Energy_ev -57841.71969

PM7_Dipole_Debye 15.89452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.885

PM7_LUMO_Energy_ev 1.594

PM7_COSMO_Area_square_ang 507.83

PM7_COSMO_Volue_cubic_ang 607.04

PM7_Electron_Affinity_ev -1.594

PM7_Ionization_Energy_ev 4.885

PM7_Energy_Gap_ev 6.479

PM7_Global_Hardness_ev 3.2395

PM7_Global_Softness_ev 0.3086896125945362

PM7_Chemical_Potential_ev -1.6455

PM7_Electronigativity_ev 1.6455

PM7_Back_Donation_Energy_ev -0.809875

PM7_Electrophilicity_ev 0.4179148402531255

OPENEYE_Name (6~{R})-1-benzyl-5-[2,2-bis(4-methoxyphenyl)acetyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccc(cc4)OC)c5ccc(cc5)OC)C(=O)[O-]

Canonical_SMILES COc1ccc(cc1)C(C(=O)N1Cc2ncn(c2C[C@@H]1C(=O)O)Cc1ccccc1)c1ccc(cc1)OC

InChI 1/C30H29N3O5/c1-37-23-12-8-21(9-13-23)28(22-10-14-24(38-2)15-11-22)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-20-6-4-3-5-7-20/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/p-1/fC30H28N3O5/q-1

InChI_3D 1S/C30H29N3O5/c1-37-23-12-8-21(9-13-23)28(22-10-14-24(38-2)15-11-22)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-20-6-4-3-5-7-20/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/t27-/m1/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,24,29,25,19,14,15,16,17,18,21,20,26,30,23,22,31,33,32,35,34,36,37,38/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(21,22)(23,24)(35,36)(37,38)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;d20;;;s20;s21;s22s24;;;s14;s15s16s23;d19s21;s23s25s26;s19s20s29;d22;d23;s22;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s19;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;-3.2473,.8647,0;-4.1127,-.6391,0;-3.605,-2.5235,0;-2.1012,-3.3889,0;-4.1186,1.3661,0;-4.9839,-.1377,0;-4.1063,-3.3947,0;-2.6026,-4.2601,0;3.3119,2.2131,0;-3.2488,-.1354,0;-2.6049,-2.525,0;-4.9913,.8674,0;-3.6077,-4.2675,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-5.8594,2.3662,0;-5.1065,-5.1356,0;3.0029,1.262,0;-1.732,-1.0082,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-.8639,-2.507,0;-1.5904,1.812,0;-5.858,1.3662,0;-4.1065,-5.1342,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-2.8143,1.1147,0;-4.1113,-1.1391,0;-3.8549,-2.0905,0;-1.6012,-3.3875,0;-4.1178,1.8661,0;-5.4159,-.3896,0;-4.6063,-3.394,0;-2.3507,-4.692,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-6.3594,2.3655,0;-5.3594,2.3669,0;-5.8601,2.8662,0;-5.1072,-4.6356,0;-5.1058,-5.6356,0;-5.6065,-5.1363,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.4827,-.5749,0;3.7858,-.5036,0;

Duplicates CHEMBL111564_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111564_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111564_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111564_s0_t1.sdf

Formula	C₃₀H₂₈N₃O₅
MW	510.57
InChIKey	NDEYDBCWODJAPY-SLOAFKDQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.62
logP	4.0565
PSA	93.89
MR	145.763
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.23852
PM7_Total_Energy_ev	-6097.9809
PM7_Electronic_Energy_ev	-57841.71969
PM7_Dipole_Debye	15.89452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.885
PM7_LUMO_Energy_ev	1.594
PM7_COSMO_Area_square_ang	507.83
PM7_COSMO_Volue_cubic_ang	607.04
PM7_Electron_Affinity_ev	-1.594
PM7_Ionization_Energy_ev	4.885
PM7_Energy_Gap_ev	6.479
PM7_Global_Hardness_ev	3.2395
PM7_Global_Softness_ev	0.3086896125945362
PM7_Chemical_Potential_ev	-1.6455
PM7_Electronigativity_ev	1.6455
PM7_Back_Donation_Energy_ev	-0.809875
PM7_Electrophilicity_ev	0.4179148402531255
OPENEYE_Name	(6~{R})-1-benzyl-5-[2,2-bis(4-methoxyphenyl)acetyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccc(cc4)OC)c5ccc(cc5)OC)C(=O)[O-]
Canonical_SMILES	COc1ccc(cc1)C(C(=O)N1Cc2ncn(c2C[C@@H]1C(=O)O)Cc1ccccc1)c1ccc(cc1)OC
InChI	1/C30H29N3O5/c1-37-23-12-8-21(9-13-23)28(22-10-14-24(38-2)15-11-22)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-20-6-4-3-5-7-20/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/p-1/fC30H28N3O5/q-1
InChI_3D	1S/C30H29N3O5/c1-37-23-12-8-21(9-13-23)28(22-10-14-24(38-2)15-11-22)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-20-6-4-3-5-7-20/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/t27-/m1/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,24,29,25,19,14,15,16,17,18,21,20,26,30,23,22,31,33,32,35,34,36,37,38/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(21,22)(23,24)(35,36)(37,38)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;d20;;;s20;s21;s22s24;;;s14;s15s16s23;d19s21;s23s25s26;s19s20s29;d22;d23;s22;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s19;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;-3.2473,.8647,0;-4.1127,-.6391,0;-3.605,-2.5235,0;-2.1012,-3.3889,0;-4.1186,1.3661,0;-4.9839,-.1377,0;-4.1063,-3.3947,0;-2.6026,-4.2601,0;3.3119,2.2131,0;-3.2488,-.1354,0;-2.6049,-2.525,0;-4.9913,.8674,0;-3.6077,-4.2675,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-5.8594,2.3662,0;-5.1065,-5.1356,0;3.0029,1.262,0;-1.732,-1.0082,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-.8639,-2.507,0;-1.5904,1.812,0;-5.858,1.3662,0;-4.1065,-5.1342,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-2.8143,1.1147,0;-4.1113,-1.1391,0;-3.8549,-2.0905,0;-1.6012,-3.3875,0;-4.1178,1.8661,0;-5.4159,-.3896,0;-4.6063,-3.394,0;-2.3507,-4.692,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-6.3594,2.3655,0;-5.3594,2.3669,0;-5.8601,2.8662,0;-5.1072,-4.6356,0;-5.1058,-5.6356,0;-5.6065,-5.1363,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.4827,-.5749,0;3.7858,-.5036,0;
Duplicates	CHEMBL111564_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111564_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111564_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111564_s0_t1.sdf