CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112421 (13620)

Formula C₁₅H₁₂N₂O₃

MW 268.27

InChIKey VROVIJYBQVQIJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.4924

PSA 102.48

MR 78.7518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.10667

PM7_Total_Energy_ev -3262.07659

PM7_Electronic_Energy_ev -21164.8538

PM7_Dipole_Debye 7.09189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 282.06

PM7_COSMO_Volue_cubic_ang 301.93

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.6637287699433867

OPENEYE_Name 8-amino-2-(4-aminophenyl)-6-hydroxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3cc(cc(c3o2)N)O)N

Canonical_SMILES Nc1ccc(cc1)c1cc(=O)c2c(o1)c(N)cc(c2)O

InChI 1/C15H12N2O3/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(18)6-12(17)15(11)20-14/h1-7,18H,16-17H2

InChI_3D 1S/C15H12N2O3/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(18)6-12(17)15(11)20-14/h1-7,18H,16-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,9,12,8,10,15,14,11,16,17,20,18,19/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s6;s8d10;s5d6;;s7d13;s8s13;s9;s10;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;6.088,2.5025,0;.868,1.5138,0;1.7374,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9552,3.0005,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;-.4338,1.2544,0;3.9084,-.2548,0;6.9563,3.5005,0;7.3876,2.7495,0;1.3006,2.764,0;.4345,2.7636,0;-.8646,-1.0013,0;

Duplicates CHEMBL112421

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112421.sdf

Formula	C₁₅H₁₂N₂O₃
MW	268.27
InChIKey	VROVIJYBQVQIJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.4924
PSA	102.48
MR	78.7518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.10667
PM7_Total_Energy_ev	-3262.07659
PM7_Electronic_Energy_ev	-21164.8538
PM7_Dipole_Debye	7.09189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	282.06
PM7_COSMO_Volue_cubic_ang	301.93
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.6637287699433867
OPENEYE_Name	8-amino-2-(4-aminophenyl)-6-hydroxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3cc(cc(c3o2)N)O)N
Canonical_SMILES	Nc1ccc(cc1)c1cc(=O)c2c(o1)c(N)cc(c2)O
InChI	1/C15H12N2O3/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(18)6-12(17)15(11)20-14/h1-7,18H,16-17H2
InChI_3D	1S/C15H12N2O3/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(18)6-12(17)15(11)20-14/h1-7,18H,16-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,9,12,8,10,15,14,11,16,17,20,18,19/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s6;s8d10;s5d6;;s7d13;s8s13;s9;s10;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;6.088,2.5025,0;.868,1.5138,0;1.7374,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9552,3.0005,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;-.4338,1.2544,0;3.9084,-.2548,0;6.9563,3.5005,0;7.3876,2.7495,0;1.3006,2.764,0;.4345,2.7636,0;-.8646,-1.0013,0;
Duplicates	CHEMBL112421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112421.sdf