CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36708_t0 (11948)

Formula C₁₀H₇N₃

MW 169.19

InChIKey ITIRVXDSMXFTPW-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.1111

PSA 41.57

MR 51.3947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.19979

PM7_Total_Energy_ev -1880.16474

PM7_Electronic_Energy_ev -10433.98929

PM7_Dipole_Debye 5.65295

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 188.29

PM7_COSMO_Volue_cubic_ang 192.29

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.1315805548795326

OPENEYE_Name 1~{H}-imidazo[4,5-c]quinoline

SMILES c1ccc2c(c1)c3c(cn2)nc[nH]3

Canonical_SMILES c1ccc2c(c1)c1[nH]cnc1cn2

InChI 1/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)/f/h13H

InChI_3D 1S/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:20nCCCCCCCCCCNNNHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;s7d9;d5s8;d6s9;s6s10;s1;s2;s3;s4;s5;s6;s13;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.4748,.0022,0;3.817,2.5999,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.9079,-.2477,0;4.0684,3.0321,0;2.4806,2.8702,0;

Duplicates ChEBI36708_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t0.sdf

Formula	C₁₀H₇N₃
MW	169.19
InChIKey	ITIRVXDSMXFTPW-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.1111
PSA	41.57
MR	51.3947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.19979
PM7_Total_Energy_ev	-1880.16474
PM7_Electronic_Energy_ev	-10433.98929
PM7_Dipole_Debye	5.65295
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	188.29
PM7_COSMO_Volue_cubic_ang	192.29
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.1315805548795326
OPENEYE_Name	1~{H}-imidazo[4,5-c]quinoline
SMILES	c1ccc2c(c1)c3c(cn2)nc[nH]3
Canonical_SMILES	c1ccc2c(c1)c1[nH]cnc1cn2
InChI	1/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)/f/h13H
InChI_3D	1S/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:20nCCCCCCCCCCNNNHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;s7d9;d5s8;d6s9;s6s10;s1;s2;s3;s4;s5;s6;s13;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.4748,.0022,0;3.817,2.5999,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.9079,-.2477,0;4.0684,3.0321,0;2.4806,2.8702,0;
Duplicates	ChEBI36708_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t0.sdf