CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109780 (10536)

Formula C₁₀H₈N₄O

MW 200.2

InChIKey KFTUWDYYYNGPTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 0.5812

PSA 52.19

MR 56.015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.87117

PM7_Total_Energy_ev -2374.46455

PM7_Electronic_Energy_ev -14039.369

PM7_Dipole_Debye 5.80958

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 210.35

PM7_COSMO_Volue_cubic_ang 221.68

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.059746118692876

OPENEYE_Name 10-methyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one

SMILES c1ccc2c(c1)n3c(=O)cnnc3n2C

Canonical_SMILES Cn1c2nncc(=O)n2c2c1cccc2

InChI 1/C10H8N4O/c1-13-7-4-2-3-5-8(7)14-9(15)6-11-12-10(13)14/h2-6H,1H3

InChI_3D 1S/C10H8N4O/c1-13-7-4-2-3-5-8(7)14-9(15)6-11-12-10(13)14/h2-6H,1H3

AuxInfo 1/0/N:10,2,1,4,3,7,6,5,8,9,11,12,14,13,15/rA:23nCCCCCCCCCCNNNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;d7;d9s11;s5s8s9;s6s9s10;d8;s1;s2;s3;s4;s7;s10;s10;s10;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-1.6599,.5538,0;-4.6369,-.9329,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-2.4782,2.1478,0;-4.9434,.0258,0;-4.2648,.7681,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-2.9782,2.1471,0;-1.9782,2.1485,0;-2.4789,2.6478,0;

Duplicates CHEMBL109780

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109780.sdf

Formula	C₁₀H₈N₄O
MW	200.2
InChIKey	KFTUWDYYYNGPTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	0.5812
PSA	52.19
MR	56.015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.87117
PM7_Total_Energy_ev	-2374.46455
PM7_Electronic_Energy_ev	-14039.369
PM7_Dipole_Debye	5.80958
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	210.35
PM7_COSMO_Volue_cubic_ang	221.68
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.059746118692876
OPENEYE_Name	10-methyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILES	c1ccc2c(c1)n3c(=O)cnnc3n2C
Canonical_SMILES	Cn1c2nncc(=O)n2c2c1cccc2
InChI	1/C10H8N4O/c1-13-7-4-2-3-5-8(7)14-9(15)6-11-12-10(13)14/h2-6H,1H3
InChI_3D	1S/C10H8N4O/c1-13-7-4-2-3-5-8(7)14-9(15)6-11-12-10(13)14/h2-6H,1H3
AuxInfo	1/0/N:10,2,1,4,3,7,6,5,8,9,11,12,14,13,15/rA:23nCCCCCCCCCCNNNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;d7;d9s11;s5s8s9;s6s9s10;d8;s1;s2;s3;s4;s7;s10;s10;s10;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-1.6599,.5538,0;-4.6369,-.9329,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-2.4782,2.1478,0;-4.9434,.0258,0;-4.2648,.7681,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-2.9782,2.1471,0;-1.9782,2.1485,0;-2.4789,2.6478,0;
Duplicates	CHEMBL109780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109780.sdf