CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112360_t0 (13541)

Formula C₃₂H₃₃N₃O₅

MW 539.63

InChIKey BAAOCYOMRORTSI-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 5.6311

PSA 89.99

MR 157.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.36045

PM7_Total_Energy_ev -6409.34764

PM7_Electronic_Energy_ev -62405.19424

PM7_Dipole_Debye 2.99044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 547.77

PM7_COSMO_Volue_cubic_ang 665.64

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.0617740465416934

OPENEYE_Name (~{E})-~{N}-[2-[2,4-dimethoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethyl]-3-(m-tolyl)prop-2-enamide

SMILES c1cc2ccc(nc2c(c1)OCc3c(ccc(c3OC)N(C(=O)CNC(=O)C=Cc4cccc(c4)C)C)OC)C

Canonical_SMILES COc1ccc(c(c1COc1cccc2c1nc(C)cc2)OC)N(C(=O)CNC(=O)/C=C/c1cccc(c1)C)C

InChI 1/C32H33N3O5/c1-21-8-6-9-23(18-21)13-17-29(36)33-19-30(37)35(3)26-15-16-27(38-4)25(32(26)39-5)20-40-28-11-7-10-24-14-12-22(2)34-31(24)28/h6-18H,19-20H2,1-5H3,(H,33,36)/f/h33H

InChI_3D 1S/C32H33N3O5/c1-21-8-6-9-23(18-21)13-17-29(36)33-19-30(37)35(3)26-15-16-27(38-4)25(32(26)39-5)20-40-28-11-7-10-24-14-12-22(2)34-31(24)28/h6-18H,19-20H2,1-5H3,(H,33,36)/b17-13+

AuxInfo 1/1/N:26,27,28,29,30,2,1,6,5,3,8,10,22,4,7,9,23,11,32,31,14,21,13,12,15,17,18,19,24,25,16,20,34,33,35,36,37,38,39,40/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;;s1;d7;d4;;s3s4;s5d11;d6s11;;d12;s7;s9d15;d8s16;s15d17;s10;s13;w22;s23;;s14;s21;;;;s15;s25;s16d21;s24s32;s17s25s28;d24;d25;s18s29;s20s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s34;/rC:;-10.1828,5.85,0;.8707,-.4993,0;2.6039,-.5053,0;-9.3175,6.3513,0;-10.1783,4.8448,0;-3.2518,4.8883,0;0,1.0089,0;-3.246,3.8883,0;3.4805,-.0073,0;-8.4434,4.8525,0;1.7371,0,0;-8.4478,5.8577,0;-9.3086,4.341,0;-1.5109,3.8935,0;1.7414,1.0089,0;-2.3828,5.3935,0;-2.3799,3.3883,0;.8707,1.5185,0;-1.5079,4.8986,0;3.4848,1.0014,0;-7.5848,6.3628,0;-6.7158,5.8679,0;-5.8527,6.373,0;-3.2577,6.8884,0;-9.3041,3.341,0;4.3535,1.4968,0;-1.5256,6.8986,0;-3.2437,1.887,0;.2241,4.9038,0;.0047,3.0185,0;-4.1207,6.3832,0;2.6125,1.5125,0;-4.9838,5.8781,0;-2.3887,6.3935,0;-5.8586,7.373,0;-3.2636,7.8883,0;-2.3784,2.3883,0;-.6434,5.4012,0;.8707,2.5185,0;-.4326,-.2506,0;-10.6166,6.0987,0;.8712,-.9993,0;2.6011,-1.0053,0;-9.3198,6.8513,0;-10.611,4.5941,0;-3.686,5.1364,0;-.4338,1.2576,0;-3.6783,3.637,0;3.9121,-.2597,0;-8.0085,4.6057,0;-7.5877,6.8628,0;-6.7129,5.3679,0;-9.8041,3.3387,0;-8.8041,3.3432,0;-9.3019,2.841,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2731,6.467,0;-1.7782,7.3301,0;-1.0941,7.1511,0;-3.4943,2.3197,0;-2.993,1.4544,0;-3.6763,1.6364,0;-.0246,4.47,0;.4729,5.3375,0;.6579,4.655,0;.2547,3.4515,0;-.2453,2.5855,0;-4.3733,6.8148,0;-3.8682,5.9517,0;-4.9808,5.3782,0;

Duplicates CHEMBL112360_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t0.sdf

Formula	C₃₂H₃₃N₃O₅
MW	539.63
InChIKey	BAAOCYOMRORTSI-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	5.6311
PSA	89.99
MR	157.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.36045
PM7_Total_Energy_ev	-6409.34764
PM7_Electronic_Energy_ev	-62405.19424
PM7_Dipole_Debye	2.99044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	547.77
PM7_COSMO_Volue_cubic_ang	665.64
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.0617740465416934
OPENEYE_Name	(~{E})-~{N}-[2-[2,4-dimethoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethyl]-3-(m-tolyl)prop-2-enamide
SMILES	c1cc2ccc(nc2c(c1)OCc3c(ccc(c3OC)N(C(=O)CNC(=O)C=Cc4cccc(c4)C)C)OC)C
Canonical_SMILES	COc1ccc(c(c1COc1cccc2c1nc(C)cc2)OC)N(C(=O)CNC(=O)/C=C/c1cccc(c1)C)C
InChI	1/C32H33N3O5/c1-21-8-6-9-23(18-21)13-17-29(36)33-19-30(37)35(3)26-15-16-27(38-4)25(32(26)39-5)20-40-28-11-7-10-24-14-12-22(2)34-31(24)28/h6-18H,19-20H2,1-5H3,(H,33,36)/f/h33H
InChI_3D	1S/C32H33N3O5/c1-21-8-6-9-23(18-21)13-17-29(36)33-19-30(37)35(3)26-15-16-27(38-4)25(32(26)39-5)20-40-28-11-7-10-24-14-12-22(2)34-31(24)28/h6-18H,19-20H2,1-5H3,(H,33,36)/b17-13+
AuxInfo	1/1/N:26,27,28,29,30,2,1,6,5,3,8,10,22,4,7,9,23,11,32,31,14,21,13,12,15,17,18,19,24,25,16,20,34,33,35,36,37,38,39,40/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;;s1;d7;d4;;s3s4;s5d11;d6s11;;d12;s7;s9d15;d8s16;s15d17;s10;s13;w22;s23;;s14;s21;;;;s15;s25;s16d21;s24s32;s17s25s28;d24;d25;s18s29;s20s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s34;/rC:;-10.1828,5.85,0;.8707,-.4993,0;2.6039,-.5053,0;-9.3175,6.3513,0;-10.1783,4.8448,0;-3.2518,4.8883,0;0,1.0089,0;-3.246,3.8883,0;3.4805,-.0073,0;-8.4434,4.8525,0;1.7371,0,0;-8.4478,5.8577,0;-9.3086,4.341,0;-1.5109,3.8935,0;1.7414,1.0089,0;-2.3828,5.3935,0;-2.3799,3.3883,0;.8707,1.5185,0;-1.5079,4.8986,0;3.4848,1.0014,0;-7.5848,6.3628,0;-6.7158,5.8679,0;-5.8527,6.373,0;-3.2577,6.8884,0;-9.3041,3.341,0;4.3535,1.4968,0;-1.5256,6.8986,0;-3.2437,1.887,0;.2241,4.9038,0;.0047,3.0185,0;-4.1207,6.3832,0;2.6125,1.5125,0;-4.9838,5.8781,0;-2.3887,6.3935,0;-5.8586,7.373,0;-3.2636,7.8883,0;-2.3784,2.3883,0;-.6434,5.4012,0;.8707,2.5185,0;-.4326,-.2506,0;-10.6166,6.0987,0;.8712,-.9993,0;2.6011,-1.0053,0;-9.3198,6.8513,0;-10.611,4.5941,0;-3.686,5.1364,0;-.4338,1.2576,0;-3.6783,3.637,0;3.9121,-.2597,0;-8.0085,4.6057,0;-7.5877,6.8628,0;-6.7129,5.3679,0;-9.8041,3.3387,0;-8.8041,3.3432,0;-9.3019,2.841,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2731,6.467,0;-1.7782,7.3301,0;-1.0941,7.1511,0;-3.4943,2.3197,0;-2.993,1.4544,0;-3.6763,1.6364,0;-.0246,4.47,0;.4729,5.3375,0;.6579,4.655,0;.2547,3.4515,0;-.2453,2.5855,0;-4.3733,6.8148,0;-3.8682,5.9517,0;-4.9808,5.3782,0;
Duplicates	CHEMBL112360_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t0.sdf