CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07506 (6960)

Formula C₁₁H₁₂O₄

MW 208.21

InChIKey GTOFKXZQQDSVFH-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 1.4046

PSA 74.6

MR 54.1796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.87927

PM7_Total_Energy_ev -2695.1484

PM7_Electronic_Energy_ev -15322.4574

PM7_Dipole_Debye 1.09515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 232.19

PM7_COSMO_Volue_cubic_ang 250.66

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.8

PM7_Global_Hardness_ev 4.9

PM7_Global_Softness_ev 0.20408163265306123

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.225

PM7_Electrophilicity_ev 2.3042351020408165

OPENEYE_Name (2~{R})-2-benzylbutanedioic acid

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

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

InChI 1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,14,13,15/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,9,10,6,11,7,8,14,12,15,13/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9s10;d7;d8;s7;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;.866,6.5104,0;1.5,3.1444,0;-.866,6.5104,0;1.5,4.8764,0;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;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;-.866,7.0104,0;2,4.8764,0;

Duplicates DB07506

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07506.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07506.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07506.sdf

Formula	C₁₁H₁₂O₄
MW	208.21
InChIKey	GTOFKXZQQDSVFH-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	1.4046
PSA	74.6
MR	54.1796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.87927
PM7_Total_Energy_ev	-2695.1484
PM7_Electronic_Energy_ev	-15322.4574
PM7_Dipole_Debye	1.09515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	232.19
PM7_COSMO_Volue_cubic_ang	250.66
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.8
PM7_Global_Hardness_ev	4.9
PM7_Global_Softness_ev	0.20408163265306123
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.225
PM7_Electrophilicity_ev	2.3042351020408165
OPENEYE_Name	(2~{R})-2-benzylbutanedioic acid
SMILES	c1ccc(cc1)CC(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1)CC(=O)O
InChI	1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,14,13,15/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,9,10,6,11,7,8,14,12,15,13/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9s10;d7;d8;s7;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;.866,6.5104,0;1.5,3.1444,0;-.866,6.5104,0;1.5,4.8764,0;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;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;-.866,7.0104,0;2,4.8764,0;
Duplicates	DB07506
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07506.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07506.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07506.sdf