CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186699 (101197)

Formula C₁₀H₉N₅

MW 199.21

InChIKey HKZZYGFWIFKKIR-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.6799

PSA 69.62

MR 58.4954

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.47511

PM7_Total_Energy_ev -2278.88322

PM7_Electronic_Energy_ev -13709.82727

PM7_Dipole_Debye 6.23739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 215.54

PM7_COSMO_Volue_cubic_ang 224.42

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 3.0420929443690636

OPENEYE_Name 3-methylimidazo[4,5-f]quinoxalin-2-amine

SMILES c1cc2c(c3c1nccn3)nc(n2C)N

Canonical_SMILES Nc1nc2c(n1C)ccc1c2nccn1

InChI 1/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)/f/h11H2

InChI_3D 1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)

AuxInfo 1/1/N:10,1,2,3,4,5,8,6,7,9,15,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNNNNHHHHHHHHH/rB:d1;;d3;s1;s5;s6;s2d7;;;s3d5;s4d6;s7d9;s8s9s10;s9;s1;s2;s3;s4;s10;s10;s10;s15;s15;/rC:2.6038,-.4989,0;3.4748,.0022,0;;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.817,2.5999,0;5.2015,1.4663,0;.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;-.4337,1.2543,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;4.0712,3.8981,0;4.8198,3.4627,0;

Duplicates ChEBI186699

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186699.sdf

Formula	C₁₀H₉N₅
MW	199.21
InChIKey	HKZZYGFWIFKKIR-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.6799
PSA	69.62
MR	58.4954
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.47511
PM7_Total_Energy_ev	-2278.88322
PM7_Electronic_Energy_ev	-13709.82727
PM7_Dipole_Debye	6.23739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	215.54
PM7_COSMO_Volue_cubic_ang	224.42
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	3.0420929443690636
OPENEYE_Name	3-methylimidazo[4,5-f]quinoxalin-2-amine
SMILES	c1cc2c(c3c1nccn3)nc(n2C)N
Canonical_SMILES	Nc1nc2c(n1C)ccc1c2nccn1
InChI	1/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)/f/h11H2
InChI_3D	1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)
AuxInfo	1/1/N:10,1,2,3,4,5,8,6,7,9,15,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNNNNHHHHHHHHH/rB:d1;;d3;s1;s5;s6;s2d7;;;s3d5;s4d6;s7d9;s8s9s10;s9;s1;s2;s3;s4;s10;s10;s10;s15;s15;/rC:2.6038,-.4989,0;3.4748,.0022,0;;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.817,2.5999,0;5.2015,1.4663,0;.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;-.4337,1.2543,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;4.0712,3.8981,0;4.8198,3.4627,0;
Duplicates	ChEBI186699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186699.sdf