CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51057 (14600)

Formula C₉H₉O₂

MW 149.17

InChIKey XMIIGOLPHOKFCH-AKGKIODLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.7038

PSA 37.3

MR 42.7938

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.10073

PM7_Total_Energy_ev -1819.4006

PM7_Electronic_Energy_ev -8706.10343

PM7_Dipole_Debye 15.53973

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.487

PM7_LUMO_Energy_ev 2.755

PM7_COSMO_Area_square_ang 188.44

PM7_COSMO_Volue_cubic_ang 188.43

PM7_Electron_Affinity_ev -2.755

PM7_Ionization_Energy_ev 4.487

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -0.866

PM7_Electronigativity_ev 0.866

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 0.10355647611157139

OPENEYE_Name 3-phenylpropanoate

SMILES c1ccc(cc1)CCC(=O)[O-]

Canonical_SMILES OC(=O)CCc1ccccc1

InChI 1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1/fC9H9O2/q-1

InChI_3D 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,10,11/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:20nCCCCCCCCCO-OHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates ChEBI51057

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51057.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51057.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51057.sdf

Formula	C₉H₉O₂
MW	149.17
InChIKey	XMIIGOLPHOKFCH-AKGKIODLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.7038
PSA	37.3
MR	42.7938
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.10073
PM7_Total_Energy_ev	-1819.4006
PM7_Electronic_Energy_ev	-8706.10343
PM7_Dipole_Debye	15.53973
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.487
PM7_LUMO_Energy_ev	2.755
PM7_COSMO_Area_square_ang	188.44
PM7_COSMO_Volue_cubic_ang	188.43
PM7_Electron_Affinity_ev	-2.755
PM7_Ionization_Energy_ev	4.487
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-0.866
PM7_Electronigativity_ev	0.866
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	0.10355647611157139
OPENEYE_Name	3-phenylpropanoate
SMILES	c1ccc(cc1)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCc1ccccc1
InChI	1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1/fC9H9O2/q-1
InChI_3D	1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,10,11/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:20nCCCCCCCCCO-OHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	ChEBI51057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51057.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51057.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51057.sdf