CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107802 (8350)

Formula C₂₁H₁₈N₂O₃

MW 346.38

InChIKey KESRGBXXKNOHPB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 4.2226

PSA 70.92

MR 101.561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.67378

PM7_Total_Energy_ev -4078.56888

PM7_Electronic_Energy_ev -28844.54373

PM7_Dipole_Debye 4.17973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 385.18

PM7_COSMO_Volue_cubic_ang 410.91

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.9028241676942046

OPENEYE_Name 4-hydroxy-3-methoxy-~{N}-[(~{E})-(4-phenylphenyl)methyleneamino]benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C=NNC(=O)c3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)c1ccccc1

InChI 1/C21H18N2O3/c1-26-20-13-18(11-12-19(20)24)21(25)23-22-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-14,24H,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H18N2O3/c1-26-20-13-18(11-12-19(20)24)21(25)23-22-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-14,24H,1H3,(H,23,25)/b22-14+

AuxInfo 1/1/N:21,1,2,3,4,5,8,9,6,7,10,11,12,19,15,13,14,16,17,18,20,22,23,25,24,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;s15;s16;;w19;s20s22;d20;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s21;s21;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-2.5974,9.5221,0;-2.6017,10.5221,0;-.8623,9.5247,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.7321,9.0208,0;-1.7319,11.026,0;-.8578,10.5298,0;0,6.0208,0;-1.7321,8.0208,0;.8743,10.5323,0;-.866,6.5208,0;-.866,7.5208,0;-2.5981,7.5208,0;-1.7363,12.0259,0;.0075,11.0311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-3.03,9.2714,0;-3.0355,10.7708,0;-.4296,9.274,0;.433,6.2708,0;.6249,10.0989,0;1.1236,10.9657,0;1.3076,10.2829,0;-.433,7.7708,0;-2.1704,12.274,0;

Duplicates CHEMBL107802

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107802.sdf

Formula	C₂₁H₁₈N₂O₃
MW	346.38
InChIKey	KESRGBXXKNOHPB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	4.2226
PSA	70.92
MR	101.561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.67378
PM7_Total_Energy_ev	-4078.56888
PM7_Electronic_Energy_ev	-28844.54373
PM7_Dipole_Debye	4.17973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	385.18
PM7_COSMO_Volue_cubic_ang	410.91
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.9028241676942046
OPENEYE_Name	4-hydroxy-3-methoxy-~{N}-[(~{E})-(4-phenylphenyl)methyleneamino]benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)c1ccccc1
InChI	1/C21H18N2O3/c1-26-20-13-18(11-12-19(20)24)21(25)23-22-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-14,24H,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H18N2O3/c1-26-20-13-18(11-12-19(20)24)21(25)23-22-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-14,24H,1H3,(H,23,25)/b22-14+
AuxInfo	1/1/N:21,1,2,3,4,5,8,9,6,7,10,11,12,19,15,13,14,16,17,18,20,22,23,25,24,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;s15;s16;;w19;s20s22;d20;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s21;s21;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-2.5974,9.5221,0;-2.6017,10.5221,0;-.8623,9.5247,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.7321,9.0208,0;-1.7319,11.026,0;-.8578,10.5298,0;0,6.0208,0;-1.7321,8.0208,0;.8743,10.5323,0;-.866,6.5208,0;-.866,7.5208,0;-2.5981,7.5208,0;-1.7363,12.0259,0;.0075,11.0311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-3.03,9.2714,0;-3.0355,10.7708,0;-.4296,9.274,0;.433,6.2708,0;.6249,10.0989,0;1.1236,10.9657,0;1.3076,10.2829,0;-.433,7.7708,0;-2.1704,12.274,0;
Duplicates	CHEMBL107802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107802.sdf