CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15480 (12488)

Formula C₈H₈O₃

MW 152.15

InChIKey ZZPKZRHERLGEKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.3175

PSA 46.53

MR 39.964

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.96986

PM7_Total_Energy_ev -1976.51791

PM7_Electronic_Energy_ev -9347.41304

PM7_Dipole_Debye 2.52487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 182.78

PM7_COSMO_Volue_cubic_ang 178

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 2.470356820406831

OPENEYE_Name (3-hydroxyphenyl) acetate

SMILES c1cc(cc(c1)OC(=O)C)O

Canonical_SMILES CC(=O)Oc1cccc(c1)O

InChI 1/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3

InChI_3D 1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s5;s6s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.1662,.2456,0;

Duplicates DB15480

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15480.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15480.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15480.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	ZZPKZRHERLGEKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.3175
PSA	46.53
MR	39.964
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.96986
PM7_Total_Energy_ev	-1976.51791
PM7_Electronic_Energy_ev	-9347.41304
PM7_Dipole_Debye	2.52487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	182.78
PM7_COSMO_Volue_cubic_ang	178
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	2.470356820406831
OPENEYE_Name	(3-hydroxyphenyl) acetate
SMILES	c1cc(cc(c1)OC(=O)C)O
Canonical_SMILES	CC(=O)Oc1cccc(c1)O
InChI	1/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
InChI_3D	1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s5;s6s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.1662,.2456,0;
Duplicates	DB15480
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15480.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15480.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15480.sdf