CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181429 (96979)

Formula C₁₀H₉N

MW 143.19

InChIKey FVVXWRGARUACNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.5432

PSA 12.89

MR 46.709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.0388

PM7_Total_Energy_ev -1535.61274

PM7_Electronic_Energy_ev -8151.16101

PM7_Dipole_Debye 2.17141

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 181.01

PM7_COSMO_Volue_cubic_ang 180.95

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.118996636489375

OPENEYE_Name 3-methylisoquinoline

SMILES c1ccc2cnc(cc2c1)C

Canonical_SMILES Cc1ncc2c(c1)cccc2

InChI 1/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3

InChI_3D 1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,9,7,8,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;s9;d6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;4.3437,-.5122,0;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;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;

Duplicates ChEBI181429

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181429.sdf

Formula	C₁₀H₉N
MW	143.19
InChIKey	FVVXWRGARUACNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.5432
PSA	12.89
MR	46.709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.0388
PM7_Total_Energy_ev	-1535.61274
PM7_Electronic_Energy_ev	-8151.16101
PM7_Dipole_Debye	2.17141
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	181.01
PM7_COSMO_Volue_cubic_ang	180.95
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.118996636489375
OPENEYE_Name	3-methylisoquinoline
SMILES	c1ccc2cnc(cc2c1)C
Canonical_SMILES	Cc1ncc2c(c1)cccc2
InChI	1/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
InChI_3D	1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,9,7,8,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;s9;d6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;4.3437,-.5122,0;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;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;
Duplicates	ChEBI181429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181429.sdf