CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08758_p0 (8388)

Formula C₁₂H₁₀N₄O

MW 226.24

InChIKey WSNWYZBDIKCPIG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.1822

PSA 72.42

MR 63.5946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.31533

PM7_Total_Energy_ev -2647.56664

PM7_Electronic_Energy_ev -16243.20134

PM7_Dipole_Debye 5.8081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 246.5

PM7_COSMO_Volue_cubic_ang 256.15

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.356413773357444

OPENEYE_Name imidazo[2,1-a]isoquinoline-2-carbohydrazide

SMILES c1ccc2c(c1)c3nc(cn3cc2)C(=O)NN

Canonical_SMILES NNC(=O)c1cn2c(n1)c1ccccc1cc2

InChI 1/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)/f/h15H

InChI_3D 1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)

AuxInfo 1/1/N:2,1,4,3,10,11,5,7,6,8,9,12,15,13,16,14,17/F:m/rA:27nCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;s7;d10;s8;s8d9;s5s9s11;;s12s15;d12;s1;s2;s3;s4;s5;s10;s11;s15;s15;s16;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;3.817,2.5999,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;4.3253,5.1964,0;3.8226,4.3319,0;5.3198,3.4611,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.7127,1.5719,0;2.6037,-.9989,0;3.9079,-.2477,0;4.0767,5.6302,0;4.8253,5.1948,0;3.3226,4.3335,0;

Duplicates DB08758_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p0.sdf

Formula	C₁₂H₁₀N₄O
MW	226.24
InChIKey	WSNWYZBDIKCPIG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.1822
PSA	72.42
MR	63.5946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.31533
PM7_Total_Energy_ev	-2647.56664
PM7_Electronic_Energy_ev	-16243.20134
PM7_Dipole_Debye	5.8081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	246.5
PM7_COSMO_Volue_cubic_ang	256.15
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.356413773357444
OPENEYE_Name	imidazo[2,1-a]isoquinoline-2-carbohydrazide
SMILES	c1ccc2c(c1)c3nc(cn3cc2)C(=O)NN
Canonical_SMILES	NNC(=O)c1cn2c(n1)c1ccccc1cc2
InChI	1/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)/f/h15H
InChI_3D	1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)
AuxInfo	1/1/N:2,1,4,3,10,11,5,7,6,8,9,12,15,13,16,14,17/F:m/rA:27nCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;s7;d10;s8;s8d9;s5s9s11;;s12s15;d12;s1;s2;s3;s4;s5;s10;s11;s15;s15;s16;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;3.817,2.5999,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;4.3253,5.1964,0;3.8226,4.3319,0;5.3198,3.4611,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.7127,1.5719,0;2.6037,-.9989,0;3.9079,-.2477,0;4.0767,5.6302,0;4.8253,5.1948,0;3.3226,4.3335,0;
Duplicates	DB08758_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p0.sdf