CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27930 (7921)

Formula C₉H₈O

MW 132.16

InChIKey UMJJFEIKYGFCAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

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 1.47

logP 1.3543

PSA 17.07

MR 39.267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.3683

PM7_Total_Energy_ev -1508.68042

PM7_Electronic_Energy_ev -7344.12963

PM7_Dipole_Debye 2.85653

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 164.93

PM7_COSMO_Volue_cubic_ang 162.52

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.5008213396930734

OPENEYE_Name indan-2-one

SMILES c1ccc2c(c1)CC(=O)C2

Canonical_SMILES O=C1Cc2c(C1)cccc2

InChI 1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

InChI_3D 1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

AuxInfo 1/0/N:1,2,3,4,8,9,5,6,7,10/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;d7;s1;s2;s3;s4;s8;s8;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;

Duplicates ChEBI27930

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27930.sdf

Formula	C₉H₈O
MW	132.16
InChIKey	UMJJFEIKYGFCAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
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	1.47
logP	1.3543
PSA	17.07
MR	39.267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.3683
PM7_Total_Energy_ev	-1508.68042
PM7_Electronic_Energy_ev	-7344.12963
PM7_Dipole_Debye	2.85653
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	164.93
PM7_COSMO_Volue_cubic_ang	162.52
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.5008213396930734
OPENEYE_Name	indan-2-one
SMILES	c1ccc2c(c1)CC(=O)C2
Canonical_SMILES	O=C1Cc2c(C1)cccc2
InChI	1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
InChI_3D	1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
AuxInfo	1/0/N:1,2,3,4,8,9,5,6,7,10/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;d7;s1;s2;s3;s4;s8;s8;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;
Duplicates	ChEBI27930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27930.sdf