CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184668 (99365)

Formula C₉H₈N₂

MW 144.18

InChIKey GCMNJUJAKQGROZ-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.3982

PSA 38.91

MR 46.1474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.24979

PM7_Total_Energy_ev -1585.32064

PM7_Electronic_Energy_ev -8252.09697

PM7_Dipole_Debye 2.24037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 175.64

PM7_COSMO_Volue_cubic_ang 174.36

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.9483424225028703

OPENEYE_Name quinolin-2-amine

SMILES c1ccc2c(c1)ccc(n2)N

Canonical_SMILES Nc1ccc2c(n1)cccc2

InChI 1/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,11,10/F:m/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s8d9;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates ChEBI184668

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184668.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	GCMNJUJAKQGROZ-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.3982
PSA	38.91
MR	46.1474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.24979
PM7_Total_Energy_ev	-1585.32064
PM7_Electronic_Energy_ev	-8252.09697
PM7_Dipole_Debye	2.24037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	175.64
PM7_COSMO_Volue_cubic_ang	174.36
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.9483424225028703
OPENEYE_Name	quinolin-2-amine
SMILES	c1ccc2c(c1)ccc(n2)N
Canonical_SMILES	Nc1ccc2c(n1)cccc2
InChI	1/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,11,10/F:m/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s8d9;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	ChEBI184668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184668.sdf