CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112360_t1 (13542)

Formula C₃₂H₃₃N₃O₅

MW 539.63

InChIKey QBRMDNBZORWOEG-UHFFFAOYNA-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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.6408

PSA 90.32

MR 157.645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.3838

PM7_Total_Energy_ev -6408.878

PM7_Electronic_Energy_ev -63117.80368

PM7_Dipole_Debye 4.23456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 535.68

PM7_COSMO_Volue_cubic_ang 661.95

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.135739584664537

OPENEYE_Name (~{N}~{Z})-~{N}-[2-[2,4-dimethoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethylidene]-3-(m-tolyl)propanamide

SMILES c1cc2ccc(nc2c(c1)OCc3c(ccc(c3OC)N(C(=O)C=NC(=O)CCc4cccc(c4)C)C)OC)C

Canonical_SMILES COc1ccc(c(c1COc1cccc2c1nc(C)cc2)OC)N(C(=O)/C=NC(=O)CCc1cccc(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/h6-12,14-16,18-19H,13,17,20H2,1-5H3

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/h6-12,14-16,18-19H,13,17,20H2,1-5H3/b33-19-

AuxInfo 1/0/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/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;;s1;d7;d4;;s3s4;s5d11;d6s11;;d12;s7;s9d15;d8s16;s15d17;s10;s13;s22;s23;;s14;s21;;;;s15;s25;s16d21;s24w32;s17s25s28;d24;d25;s18s29;s20s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;/rC:;-7.6195,12.3665,0;.8707,-.4993,0;2.6039,-.5053,0;-6.7527,11.8678,0;-8.4878,11.86,0;-3.2518,4.8883,0;0,1.0089,0;-3.246,3.8883,0;3.4805,-.0073,0;-7.6136,10.3614,0;1.7371,0,0;-6.7453,10.8678,0;-8.4892,10.8549,0;-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;-5.8763,10.373,0;-5.0074,9.8781,0;-4.1384,9.3832,0;-3.2577,6.8884,0;-9.353,10.3511,0;4.3535,1.4968,0;-1.5256,6.8986,0;-3.2437,1.887,0;.2241,4.9038,0;.0047,3.0185,0;-3.2636,7.8883,0;2.6125,1.5125,0;-4.1325,8.3832,0;-2.3887,6.3935,0;-3.2754,9.8883,0;-4.1207,6.3832,0;-2.3784,2.3883,0;-.6434,5.4012,0;.8707,2.5185,0;-.4326,-.2506,0;-7.621,12.8665,0;.8712,-.9993,0;2.6011,-1.0053,0;-6.3208,12.1198,0;-8.9212,12.1094,0;-3.686,5.1364,0;-.4338,1.2576,0;-3.6783,3.637,0;3.9121,-.2597,0;-7.6099,9.8614,0;-6.1238,9.9385,0;-5.6289,10.8074,0;-5.2548,9.4436,0;-4.7599,10.3126,0;-9.6049,10.783,0;-9.1011,9.9192,0;-9.7849,10.0991,0;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;-2.993,1.4544,0;-3.4943,2.3197,0;-3.6763,1.6364,0;-.0246,4.47,0;.4729,5.3375,0;.6579,4.655,0;-.2453,2.5855,0;.2547,3.4515,0;-2.832,8.1409,0;

Duplicates CHEMBL112360_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t1.sdf

Formula	C₃₂H₃₃N₃O₅
MW	539.63
InChIKey	QBRMDNBZORWOEG-UHFFFAOYNA-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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.6408
PSA	90.32
MR	157.645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.3838
PM7_Total_Energy_ev	-6408.878
PM7_Electronic_Energy_ev	-63117.80368
PM7_Dipole_Debye	4.23456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	535.68
PM7_COSMO_Volue_cubic_ang	661.95
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.135739584664537
OPENEYE_Name	(~{N}~{Z})-~{N}-[2-[2,4-dimethoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethylidene]-3-(m-tolyl)propanamide
SMILES	c1cc2ccc(nc2c(c1)OCc3c(ccc(c3OC)N(C(=O)C=NC(=O)CCc4cccc(c4)C)C)OC)C
Canonical_SMILES	COc1ccc(c(c1COc1cccc2c1nc(C)cc2)OC)N(C(=O)/C=NC(=O)CCc1cccc(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/h6-12,14-16,18-19H,13,17,20H2,1-5H3
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/h6-12,14-16,18-19H,13,17,20H2,1-5H3/b33-19-
AuxInfo	1/0/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/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;;s1;d7;d4;;s3s4;s5d11;d6s11;;d12;s7;s9d15;d8s16;s15d17;s10;s13;s22;s23;;s14;s21;;;;s15;s25;s16d21;s24w32;s17s25s28;d24;d25;s18s29;s20s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;/rC:;-7.6195,12.3665,0;.8707,-.4993,0;2.6039,-.5053,0;-6.7527,11.8678,0;-8.4878,11.86,0;-3.2518,4.8883,0;0,1.0089,0;-3.246,3.8883,0;3.4805,-.0073,0;-7.6136,10.3614,0;1.7371,0,0;-6.7453,10.8678,0;-8.4892,10.8549,0;-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;-5.8763,10.373,0;-5.0074,9.8781,0;-4.1384,9.3832,0;-3.2577,6.8884,0;-9.353,10.3511,0;4.3535,1.4968,0;-1.5256,6.8986,0;-3.2437,1.887,0;.2241,4.9038,0;.0047,3.0185,0;-3.2636,7.8883,0;2.6125,1.5125,0;-4.1325,8.3832,0;-2.3887,6.3935,0;-3.2754,9.8883,0;-4.1207,6.3832,0;-2.3784,2.3883,0;-.6434,5.4012,0;.8707,2.5185,0;-.4326,-.2506,0;-7.621,12.8665,0;.8712,-.9993,0;2.6011,-1.0053,0;-6.3208,12.1198,0;-8.9212,12.1094,0;-3.686,5.1364,0;-.4338,1.2576,0;-3.6783,3.637,0;3.9121,-.2597,0;-7.6099,9.8614,0;-6.1238,9.9385,0;-5.6289,10.8074,0;-5.2548,9.4436,0;-4.7599,10.3126,0;-9.6049,10.783,0;-9.1011,9.9192,0;-9.7849,10.0991,0;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;-2.993,1.4544,0;-3.4943,2.3197,0;-3.6763,1.6364,0;-.0246,4.47,0;.4729,5.3375,0;.6579,4.655,0;-.2453,2.5855,0;.2547,3.4515,0;-2.832,8.1409,0;
Duplicates	CHEMBL112360_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112360_t1.sdf