CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9768 (4497)

Formula C₁₅H₈N₂O₂

MW 248.24

InChIKey VQQVWGVXDIPORV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.9301

PSA 51.96

MR 70.7725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.21094

PM7_Total_Energy_ev -2912.15296

PM7_Electronic_Energy_ev -18634.67626

PM7_Dipole_Debye 1.94531

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 250.25

PM7_COSMO_Volue_cubic_ang 270.58

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 4.04853130707018

OPENEYE_Name indolo[2,1-b]quinazoline-6,12-dione

SMILES c1ccc2c(c1)c(=O)n-3c(n2)C(=O)c4c3cccc4

Canonical_SMILES O=C1c2nc3ccccc3c(=O)n2c2c1cccc2

InChI 1/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H

InChI_3D 1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19/rA:27nCCCCCCCCCCCCCCCNNOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;s13;s11d15;s12s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.0042,-1.0111,0;6.9498,.007,0;;6.9528,-1.0022,0;.8754,-1.5086,0;6.0808,.5048,0;.8719,.5038,0;6.0818,-1.5041,0;1.7418,-1.0055,0;5.2154,.0036,0;1.7424,.0018,0;5.2135,-1.0018,0;4.3407,.5126,0;2.6102,-1.5042,0;3.4792,.0014,0;2.6115,.5047,0;3.4762,-1.004,0;4.3364,1.5126,0;2.6114,-2.5042,0;-.4277,-1.263,0;7.382,.2584,0;-.4336,.249,0;7.3861,-1.2517,0;.8772,-2.0086,0;6.0796,1.0048,0;.8717,1.0038,0;6.0814,-2.0041,0;

Duplicates ChEBI9768

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9768.sdf

Formula	C₁₅H₈N₂O₂
MW	248.24
InChIKey	VQQVWGVXDIPORV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.9301
PSA	51.96
MR	70.7725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.21094
PM7_Total_Energy_ev	-2912.15296
PM7_Electronic_Energy_ev	-18634.67626
PM7_Dipole_Debye	1.94531
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	250.25
PM7_COSMO_Volue_cubic_ang	270.58
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	4.04853130707018
OPENEYE_Name	indolo[2,1-b]quinazoline-6,12-dione
SMILES	c1ccc2c(c1)c(=O)n-3c(n2)C(=O)c4c3cccc4
Canonical_SMILES	O=C1c2nc3ccccc3c(=O)n2c2c1cccc2
InChI	1/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
InChI_3D	1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19/rA:27nCCCCCCCCCCCCCCCNNOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;s13;s11d15;s12s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.0042,-1.0111,0;6.9498,.007,0;;6.9528,-1.0022,0;.8754,-1.5086,0;6.0808,.5048,0;.8719,.5038,0;6.0818,-1.5041,0;1.7418,-1.0055,0;5.2154,.0036,0;1.7424,.0018,0;5.2135,-1.0018,0;4.3407,.5126,0;2.6102,-1.5042,0;3.4792,.0014,0;2.6115,.5047,0;3.4762,-1.004,0;4.3364,1.5126,0;2.6114,-2.5042,0;-.4277,-1.263,0;7.382,.2584,0;-.4336,.249,0;7.3861,-1.2517,0;.8772,-2.0086,0;6.0796,1.0048,0;.8717,1.0038,0;6.0814,-2.0041,0;
Duplicates	ChEBI9768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9768.sdf