CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36708_t1 (11949)

Formula C₁₀H₇N₃

MW 169.19

InChIKey ITIRVXDSMXFTPW-XWKXFZRBNA-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 87.26704

PM7_Total_Energy_ev -1880.11951

PM7_Electronic_Energy_ev -10435.66586

PM7_Dipole_Debye 3.57171

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 187.93

PM7_COSMO_Volue_cubic_ang 191.23

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 3.1731468382904273

OPENEYE_Name 3~{H}-imidazo[4,5-c]quinoline

SMILES c1ccc2c(c1)c3c(cn2)[nH]cn3

Canonical_SMILES c1ccc2c(c1)c1nc[nH]c1cn2

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/h12H

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;s6s9;d6s10;s1;s2;s3;s4;s5;s6;s12;/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;4.7127,1.5719,0;

Duplicates ChEBI36708_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t1.sdf

Formula	C₁₀H₇N₃
MW	169.19
InChIKey	ITIRVXDSMXFTPW-XWKXFZRBNA-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	87.26704
PM7_Total_Energy_ev	-1880.11951
PM7_Electronic_Energy_ev	-10435.66586
PM7_Dipole_Debye	3.57171
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	187.93
PM7_COSMO_Volue_cubic_ang	191.23
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	3.1731468382904273
OPENEYE_Name	3~{H}-imidazo[4,5-c]quinoline
SMILES	c1ccc2c(c1)c3c(cn2)[nH]cn3
Canonical_SMILES	c1ccc2c(c1)c1nc[nH]c1cn2
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/h12H
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;s6s9;d6s10;s1;s2;s3;s4;s5;s6;s12;/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;4.7127,1.5719,0;
Duplicates	ChEBI36708_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36708_t1.sdf