CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07673 (7154)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey MCIIDRLDHRQKPH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 1.56

logP 1.9498

PSA 37.3

MR 47.6008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.50118

PM7_Total_Energy_ev -1981.41375

PM7_Electronic_Energy_ev -10735.47017

PM7_Dipole_Debye 1.76262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 203.6

PM7_COSMO_Volue_cubic_ang 213.34

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.795

PM7_Global_Hardness_ev 4.8975

PM7_Global_Softness_ev 0.20418580908626852

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.224375

PM7_Electrophilicity_ev 2.280735298621746

OPENEYE_Name (2~{S})-2-methyl-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)C

Canonical_SMILES C[C@H](C(=O)O)Cc1ccccc1

InChI 1/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,10,6,7,11,12/E:(3,4)(5,6)(11,12)/F:8,1,2,3,4,5,9,10,6,7,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;2,3.1444,0;

Duplicates DB07673

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07673.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07673.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07673.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	MCIIDRLDHRQKPH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	1.56
logP	1.9498
PSA	37.3
MR	47.6008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.50118
PM7_Total_Energy_ev	-1981.41375
PM7_Electronic_Energy_ev	-10735.47017
PM7_Dipole_Debye	1.76262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	203.6
PM7_COSMO_Volue_cubic_ang	213.34
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.795
PM7_Global_Hardness_ev	4.8975
PM7_Global_Softness_ev	0.20418580908626852
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.224375
PM7_Electrophilicity_ev	2.280735298621746
OPENEYE_Name	(2~{S})-2-methyl-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)Cc1ccccc1
InChI	1/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,10,6,7,11,12/E:(3,4)(5,6)(11,12)/F:8,1,2,3,4,5,9,10,6,7,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;2,3.1444,0;
Duplicates	DB07673
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07673.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07673.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07673.sdf