CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08758_p7 (8389)

Formula C₁₂H₁₁N₄O

MW 227.25

InChIKey WSNWYZBDIKCPIG-OPDKBLNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.3964

PSA 75.32

MR 64.5573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.71238

PM7_Total_Energy_ev -2654.24355

PM7_Electronic_Energy_ev -16626.44159

PM7_Dipole_Debye 4.74194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.267

PM7_LUMO_Energy_ev -5.236

PM7_COSMO_Area_square_ang 246.33

PM7_COSMO_Volue_cubic_ang 257.74

PM7_Electron_Affinity_ev 5.236

PM7_Ionization_Energy_ev 13.267

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -9.2515

PM7_Electronigativity_ev 9.2515

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 10.657483781596314

OPENEYE_Name imidazo[2,1-a]isoquinolin-1-ium-2-carbohydrazide

SMILES c1ccc2c(c1)c3[nH+]c(cn3cc2)C(=O)NN

Canonical_SMILES NNC(=O)c1cn2c([nH]1)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)/p+1/fC12H11N4O/h14-15H/q+1

InChI_3D 1S/C12H11N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7,14H,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:28nCCCCCCCCCCCCN+NNNOHHHHHHHHHHH/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;s13;/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;2.4806,2.8702,0;

Duplicates DB08758_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p7.sdf

Formula	C₁₂H₁₁N₄O
MW	227.25
InChIKey	WSNWYZBDIKCPIG-OPDKBLNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.3964
PSA	75.32
MR	64.5573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.71238
PM7_Total_Energy_ev	-2654.24355
PM7_Electronic_Energy_ev	-16626.44159
PM7_Dipole_Debye	4.74194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.267
PM7_LUMO_Energy_ev	-5.236
PM7_COSMO_Area_square_ang	246.33
PM7_COSMO_Volue_cubic_ang	257.74
PM7_Electron_Affinity_ev	5.236
PM7_Ionization_Energy_ev	13.267
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-9.2515
PM7_Electronigativity_ev	9.2515
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	10.657483781596314
OPENEYE_Name	imidazo[2,1-a]isoquinolin-1-ium-2-carbohydrazide
SMILES	c1ccc2c(c1)c3[nH+]c(cn3cc2)C(=O)NN
Canonical_SMILES	NNC(=O)c1cn2c([nH]1)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)/p+1/fC12H11N4O/h14-15H/q+1
InChI_3D	1S/C12H11N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7,14H,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:28nCCCCCCCCCCCCN+NNNOHHHHHHHHHHH/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;s13;/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;2.4806,2.8702,0;
Duplicates	DB08758_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08758_p7.sdf