CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23745 (7430)

Formula C₉H₈O₂

MW 148.16

InChIKey XVTAQSGZOGYIEY-UHFFFAOYNA-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.3995

PSA 26.3

MR 40.5735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.85021

PM7_Total_Energy_ev -1803.84234

PM7_Electronic_Energy_ev -9045.82218

PM7_Dipole_Debye 5.08682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.033

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 171.9

PM7_COSMO_Volue_cubic_ang 172.37

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 10.033

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 3.06228894646864

OPENEYE_Name isochroman-1-one

SMILES c1ccc2c(c1)C(=O)OCC2

Canonical_SMILES O=C1OCCc2c1cccc2

InChI 1/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

InChI_3D 1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

AuxInfo 1/0/N:2,1,4,3,8,9,6,5,7,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s8;d7;s7s9;s1;s2;s3;s4;s8;s8;s9;s9;/rC:0,1.0057,0;;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;1.736,-.0012,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6051,2.5109,0;3.4774,1.0034,0;-.4338,1.2544,0;-.4327,-.2506,0;.8678,2.0138,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;

Duplicates ChEBI23745

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23745.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	XVTAQSGZOGYIEY-UHFFFAOYNA-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.3995
PSA	26.3
MR	40.5735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.85021
PM7_Total_Energy_ev	-1803.84234
PM7_Electronic_Energy_ev	-9045.82218
PM7_Dipole_Debye	5.08682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.033
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	171.9
PM7_COSMO_Volue_cubic_ang	172.37
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	10.033
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	3.06228894646864
OPENEYE_Name	isochroman-1-one
SMILES	c1ccc2c(c1)C(=O)OCC2
Canonical_SMILES	O=C1OCCc2c1cccc2
InChI	1/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
InChI_3D	1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
AuxInfo	1/0/N:2,1,4,3,8,9,6,5,7,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s8;d7;s7s9;s1;s2;s3;s4;s8;s8;s9;s9;/rC:0,1.0057,0;;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;1.736,-.0012,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6051,2.5109,0;3.4774,1.0034,0;-.4338,1.2544,0;-.4327,-.2506,0;.8678,2.0138,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;
Duplicates	ChEBI23745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23745.sdf