CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194843 (108029)

Formula C₁₀H₆N₂

MW 154.17

InChIKey GXXBVBVNGMCFIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.10648

PSA 36.68

MR 46.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.18791

PM7_Total_Energy_ev -1680.2471

PM7_Electronic_Energy_ev -8568.76473

PM7_Dipole_Debye 6.64537

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 187.71

PM7_COSMO_Volue_cubic_ang 189.15

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.618

PM7_Electronigativity_ev 5.618

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.9640698317005776

OPENEYE_Name isoquinoline-3-carbonitrile

SMILES C(#N)c1cc2ccccc2cn1

Canonical_SMILES N#Cc1ncc2c(c1)cccc2

InChI 1/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H

InChI_3D 1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H

AuxInfo 1/0/N:2,3,4,5,6,1,7,9,10,8,11,12/rA:18nCCCCCCCCCCNNHHHHHH/rB:;d2;s2;s3;;;s1d6;d4s6;d5s7s9;t1;d7s8;s2;s3;s4;s5;s6;s7;/rC:4.3437,-.5122,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.2069,-1.017,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;

Duplicates ChEBI194843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194843.sdf

Formula	C₁₀H₆N₂
MW	154.17
InChIKey	GXXBVBVNGMCFIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.10648
PSA	36.68
MR	46.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.18791
PM7_Total_Energy_ev	-1680.2471
PM7_Electronic_Energy_ev	-8568.76473
PM7_Dipole_Debye	6.64537
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	187.71
PM7_COSMO_Volue_cubic_ang	189.15
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.618
PM7_Electronigativity_ev	5.618
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.9640698317005776
OPENEYE_Name	isoquinoline-3-carbonitrile
SMILES	C(#N)c1cc2ccccc2cn1
Canonical_SMILES	N#Cc1ncc2c(c1)cccc2
InChI	1/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
InChI_3D	1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
AuxInfo	1/0/N:2,3,4,5,6,1,7,9,10,8,11,12/rA:18nCCCCCCCCCCNNHHHHHH/rB:;d2;s2;s3;;;s1d6;d4s6;d5s7s9;t1;d7s8;s2;s3;s4;s5;s6;s7;/rC:4.3437,-.5122,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.2069,-1.017,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;
Duplicates	ChEBI194843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194843.sdf