CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03897 (4192)

Formula C₉H₁₀O₃

MW 166.18

InChIKey NMHMNPHRMNGLLB-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.4094

PSA 57.53

MR 44.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.05261

PM7_Total_Energy_ev -2126.87476

PM7_Electronic_Energy_ev -10448.56996

PM7_Dipole_Debye 1.81102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 200.71

PM7_COSMO_Volue_cubic_ang 201.83

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 2.4500580043859648

OPENEYE_Name 3-(4-hydroxyphenyl)propanoic acid

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)/f/h11H

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:1,2,8,3,4,9,5,6,7,11,10,12/E:(1,2)(4,5)(11,12)/F:1,2,8,3,4,9,5,6,7,11,12,10/E:(1,2)(4,5)/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s9;s11;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;0,3.0104,0;.866,-3.5,0;-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;.866,-4,0;

Duplicates DB03897

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03897.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03897.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03897.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	NMHMNPHRMNGLLB-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.4094
PSA	57.53
MR	44.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.05261
PM7_Total_Energy_ev	-2126.87476
PM7_Electronic_Energy_ev	-10448.56996
PM7_Dipole_Debye	1.81102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	200.71
PM7_COSMO_Volue_cubic_ang	201.83
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	2.4500580043859648
OPENEYE_Name	3-(4-hydroxyphenyl)propanoic acid
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)/f/h11H
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:1,2,8,3,4,9,5,6,7,11,10,12/E:(1,2)(4,5)(11,12)/F:1,2,8,3,4,9,5,6,7,11,12,10/E:(1,2)(4,5)/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s9;s11;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;0,3.0104,0;.866,-3.5,0;-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;.866,-4,0;
Duplicates	DB03897
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03897.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03897.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03897.sdf