CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112422 (13621)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey YDVZFTJSRVKMLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 3.9502

PSA 108.27

MR 81.1332

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.6959

PM7_Total_Energy_ev -3166.58024

PM7_Electronic_Energy_ev -21044.57744

PM7_Dipole_Debye 6.18236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 285.92

PM7_COSMO_Volue_cubic_ang 306.33

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 2.352471342031687

OPENEYE_Name 6,8-diamino-2-(4-aminophenyl)chromen-4-one

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

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

InChI 1/C15H13N3O2/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(17)6-12(18)15(11)20-14/h1-7H,16-18H2

InChI_3D 1S/C15H13N3O2/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(17)6-12(18)15(11)20-14/h1-7H,16-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,9,10,8,11,15,14,12,16,17,18,19,20/E:(1,2)(3,4)/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5d6;s6;s8d11;;s7d13;s8s13;s9;s10;s11;d15;s12s14;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;/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;-.8653,-.5013,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;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;-.8646,-1.0013,0;-1.2987,-.2519,0;1.3006,2.764,0;.4345,2.7636,0;

Duplicates CHEMBL112422

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112422.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	YDVZFTJSRVKMLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	3.9502
PSA	108.27
MR	81.1332
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.6959
PM7_Total_Energy_ev	-3166.58024
PM7_Electronic_Energy_ev	-21044.57744
PM7_Dipole_Debye	6.18236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	285.92
PM7_COSMO_Volue_cubic_ang	306.33
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	2.352471342031687
OPENEYE_Name	6,8-diamino-2-(4-aminophenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3cc(cc(c3o2)N)N)N
Canonical_SMILES	Nc1ccc(cc1)c1cc(=O)c2c(o1)c(N)cc(c2)N
InChI	1/C15H13N3O2/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(17)6-12(18)15(11)20-14/h1-7H,16-18H2
InChI_3D	1S/C15H13N3O2/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(17)6-12(18)15(11)20-14/h1-7H,16-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,9,10,8,11,15,14,12,16,17,18,19,20/E:(1,2)(3,4)/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5d6;s6;s8d11;;s7d13;s8s13;s9;s10;s11;d15;s12s14;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;/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;-.8653,-.5013,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;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;-.8646,-1.0013,0;-1.2987,-.2519,0;1.3006,2.764,0;.4345,2.7636,0;
Duplicates	CHEMBL112422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112422.sdf