CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16331 (5564)

Formula C₉H₉O₃

MW 165.17

InChIKey NMHMNPHRMNGLLB-RWICXCSPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.4094

PSA 57.53

MR 44.8168

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.74036

PM7_Total_Energy_ev -2114.8369

PM7_Electronic_Energy_ev -10204.55653

PM7_Dipole_Debye 17.19438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.527

PM7_LUMO_Energy_ev 2.473

PM7_COSMO_Area_square_ang 198.34

PM7_COSMO_Volue_cubic_ang 199.85

PM7_Electron_Affinity_ev -2.473

PM7_Ionization_Energy_ev 4.527

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -1.027

PM7_Electronigativity_ev 1.027

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 0.15067557142857144

OPENEYE_Name 3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CCC(=O)[O-])O

Canonical_SMILES OC(=O)CCc1ccc(cc1)O

InChI 1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1/fC9H9O3/q-1

InChI_3D 1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,7,12,10,11/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:21nCCCCCCCCCO-OOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;

Duplicates ChEBI16331

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16331.sdf

Formula	C₉H₉O₃
MW	165.17
InChIKey	NMHMNPHRMNGLLB-RWICXCSPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.4094
PSA	57.53
MR	44.8168
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.74036
PM7_Total_Energy_ev	-2114.8369
PM7_Electronic_Energy_ev	-10204.55653
PM7_Dipole_Debye	17.19438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.527
PM7_LUMO_Energy_ev	2.473
PM7_COSMO_Area_square_ang	198.34
PM7_COSMO_Volue_cubic_ang	199.85
PM7_Electron_Affinity_ev	-2.473
PM7_Ionization_Energy_ev	4.527
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-1.027
PM7_Electronigativity_ev	1.027
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	0.15067557142857144
OPENEYE_Name	3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CCC(=O)[O-])O
Canonical_SMILES	OC(=O)CCc1ccc(cc1)O
InChI	1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1/fC9H9O3/q-1
InChI_3D	1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,7,12,10,11/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:21nCCCCCCCCCO-OOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;
Duplicates	ChEBI16331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16331.sdf