CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02024 (2277)

Formula C₉H₁₀O₂

MW 150.18

InChIKey XMIIGOLPHOKFCH-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.7038

PSA 37.3

MR 42.7938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.06721

PM7_Total_Energy_ev -1831.46679

PM7_Electronic_Energy_ev -8942.05577

PM7_Dipole_Debye 1.64525

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 191.14

PM7_COSMO_Volue_cubic_ang 190.73

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 2.404715874311365

OPENEYE_Name 3-phenylpropanoic acid

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)/f/h10H

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:1,2,3,4,5,8,9,6,7,11,10/E:(2,3)(4,5)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s11;/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;-.866,6.0104,0;

Duplicates DB02024

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02024.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02024.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02024.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	XMIIGOLPHOKFCH-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.7038
PSA	37.3
MR	42.7938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.06721
PM7_Total_Energy_ev	-1831.46679
PM7_Electronic_Energy_ev	-8942.05577
PM7_Dipole_Debye	1.64525
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	191.14
PM7_COSMO_Volue_cubic_ang	190.73
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	2.404715874311365
OPENEYE_Name	3-phenylpropanoic acid
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)/f/h10H
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:1,2,3,4,5,8,9,6,7,11,10/E:(2,3)(4,5)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s11;/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;-.866,6.0104,0;
Duplicates	DB02024
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02024.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02024.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02024.sdf