CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36633 (11919)

Formula C₉H₈O₃

MW 164.16

InChIKey CXBNMPMLFONTPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

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 1.67

logP 1.3899

PSA 43.37

MR 42.7285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.5758

PM7_Total_Energy_ev -2099.24809

PM7_Electronic_Energy_ev -10312.32079

PM7_Dipole_Debye 4.91206

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.239

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 195.25

PM7_COSMO_Volue_cubic_ang 192.23

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 10.239

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 3.2136814046964246

OPENEYE_Name acetyl benzoate

SMILES c1ccc(cc1)C(=O)OC(=O)C

Canonical_SMILES O=C(c1ccccc1)OC(=O)C

InChI 1/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3

InChI_3D 1S/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,8,6,7,11,10,12/E:(3,4)(5,6)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7;d8;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;.866,3.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.25,4.5774,0;-.25,5.4434,0;.433,5.2604,0;

Duplicates ChEBI36633

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36633.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	CXBNMPMLFONTPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
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	1.67
logP	1.3899
PSA	43.37
MR	42.7285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.5758
PM7_Total_Energy_ev	-2099.24809
PM7_Electronic_Energy_ev	-10312.32079
PM7_Dipole_Debye	4.91206
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.239
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	195.25
PM7_COSMO_Volue_cubic_ang	192.23
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	10.239
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	3.2136814046964246
OPENEYE_Name	acetyl benzoate
SMILES	c1ccc(cc1)C(=O)OC(=O)C
Canonical_SMILES	O=C(c1ccccc1)OC(=O)C
InChI	1/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChI_3D	1S/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,8,6,7,11,10,12/E:(3,4)(5,6)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d7;d8;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;.866,3.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.25,4.5774,0;-.25,5.4434,0;.433,5.2604,0;
Duplicates	ChEBI36633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36633.sdf