CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183729 (98509)

Formula C₁₁H₉NO₂

MW 187.2

InChIKey ZBCGBIZQNMVMPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.0214

PSA 39.19

MR 53.0225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.31816

PM7_Total_Energy_ev -2248.62348

PM7_Electronic_Energy_ev -12272.83715

PM7_Dipole_Debye 3.07852

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 215.11

PM7_COSMO_Volue_cubic_ang 217.47

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.385

PM7_Electronigativity_ev 5.385

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.622061578815888

OPENEYE_Name methyl isoquinoline-3-carboxylate

SMILES c1ccc2cnc(cc2c1)C(=O)OC

Canonical_SMILES COC(=O)c1ncc2c(c1)cccc2

InChI 1/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3

InChI_3D 1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,6,7,8,9,10,12,13,14/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;s9;;d6s9;d10;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;/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;5.2181,.983,0;3.4848,1.0014,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;5.7181,.9802,0;4.7181,.9858,0;5.2209,1.483,0;

Duplicates ChEBI183729

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183729.sdf

Formula	C₁₁H₉NO₂
MW	187.2
InChIKey	ZBCGBIZQNMVMPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.0214
PSA	39.19
MR	53.0225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.31816
PM7_Total_Energy_ev	-2248.62348
PM7_Electronic_Energy_ev	-12272.83715
PM7_Dipole_Debye	3.07852
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	215.11
PM7_COSMO_Volue_cubic_ang	217.47
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.385
PM7_Electronigativity_ev	5.385
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.622061578815888
OPENEYE_Name	methyl isoquinoline-3-carboxylate
SMILES	c1ccc2cnc(cc2c1)C(=O)OC
Canonical_SMILES	COC(=O)c1ncc2c(c1)cccc2
InChI	1/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChI_3D	1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,6,7,8,9,10,12,13,14/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;s9;;d6s9;d10;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;/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;5.2181,.983,0;3.4848,1.0014,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;5.7181,.9802,0;4.7181,.9858,0;5.2209,1.483,0;
Duplicates	ChEBI183729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183729.sdf