CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17404 (6352)

Formula C₉H₈O

MW 132.16

InChIKey QNXSIUBBGPHDDE-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 1.8155

PSA 17.07

MR 39.4885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.05617

PM7_Total_Energy_ev -1508.58016

PM7_Electronic_Energy_ev -7407.15273

PM7_Dipole_Debye 3.54273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 164.22

PM7_COSMO_Volue_cubic_ang 162.07

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.9703426624286178

OPENEYE_Name indan-1-one

SMILES c1ccc2c(c1)C(=O)CC2

Canonical_SMILES O=C1CCc2c1cccc2

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

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

AuxInfo 1/0/N:2,1,4,3,8,9,6,5,7,10/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;d7;s1;s2;s3;s4;s8;s8;s9;s9;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;

Duplicates ChEBI17404

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17404.sdf

Formula	C₉H₈O
MW	132.16
InChIKey	QNXSIUBBGPHDDE-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	1.8155
PSA	17.07
MR	39.4885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.05617
PM7_Total_Energy_ev	-1508.58016
PM7_Electronic_Energy_ev	-7407.15273
PM7_Dipole_Debye	3.54273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	164.22
PM7_COSMO_Volue_cubic_ang	162.07
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.9703426624286178
OPENEYE_Name	indan-1-one
SMILES	c1ccc2c(c1)C(=O)CC2
Canonical_SMILES	O=C1CCc2c1cccc2
InChI	1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChI_3D	1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
AuxInfo	1/0/N:2,1,4,3,8,9,6,5,7,10/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;d7;s1;s2;s3;s4;s8;s8;s9;s9;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;
Duplicates	ChEBI17404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17404.sdf