CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17922 (6715)

Formula C₁₃H₈O

MW 180.21

InChIKey YLQWCDOCJODRMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

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 3.16

logP 2.898

PSA 17.07

MR 55.3105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.55834

PM7_Total_Energy_ev -1999.01332

PM7_Electronic_Energy_ev -11318.51622

PM7_Dipole_Debye 3.2865

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 204.54

PM7_COSMO_Volue_cubic_ang 214.24

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.534298031397957

OPENEYE_Name fluoren-9-one

SMILES c1ccc2c(c1)-c3ccccc3C2=O

Canonical_SMILES O=C1c2ccccc2c2c1cccc2

InChI 1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H

InChI_3D 1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCCCCCCOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;2.4652,2.122,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;

Duplicates ChEBI17922

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17922.sdf

Formula	C₁₃H₈O
MW	180.21
InChIKey	YLQWCDOCJODRMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
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	3.16
logP	2.898
PSA	17.07
MR	55.3105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.55834
PM7_Total_Energy_ev	-1999.01332
PM7_Electronic_Energy_ev	-11318.51622
PM7_Dipole_Debye	3.2865
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	204.54
PM7_COSMO_Volue_cubic_ang	214.24
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.534298031397957
OPENEYE_Name	fluoren-9-one
SMILES	c1ccc2c(c1)-c3ccccc3C2=O
Canonical_SMILES	O=C1c2ccccc2c2c1cccc2
InChI	1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
InChI_3D	1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCCCCCCOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;2.4652,2.122,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;
Duplicates	ChEBI17922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17922.sdf