CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180402 (96256)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey FEXQDZTYJVXMOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

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 2.64

logP 2.2518

PSA 26.3

MR 47.3355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.37808

PM7_Total_Energy_ev -1981.12351

PM7_Electronic_Energy_ev -10644.30357

PM7_Dipole_Debye 2.23279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 210.16

PM7_COSMO_Volue_cubic_ang 210.55

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 2.9344488773476027

OPENEYE_Name isopropyl benzoate

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

Canonical_SMILES CC(OC(=O)c1ccccc1)C

InChI 1/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI_3D 1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,6,7,11,12/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;.866,3.5104,0;-.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;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-.866,5.0104,0;

Duplicates ChEBI180402

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180402.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	FEXQDZTYJVXMOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
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	2.64
logP	2.2518
PSA	26.3
MR	47.3355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.37808
PM7_Total_Energy_ev	-1981.12351
PM7_Electronic_Energy_ev	-10644.30357
PM7_Dipole_Debye	2.23279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	210.16
PM7_COSMO_Volue_cubic_ang	210.55
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	2.9344488773476027
OPENEYE_Name	isopropyl benzoate
SMILES	c1ccc(cc1)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccccc1)C
InChI	1/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI_3D	1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,6,7,11,12/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;.866,3.5104,0;-.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;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-.866,5.0104,0;
Duplicates	ChEBI180402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180402.sdf