CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01856 (2094)

Formula C₇H₁₂O₄

MW 160.17

InChIKey WLJVNTCWHIRURA-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

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 -0.23

logP 1.1061

PSA 74.6

MR 39.3066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.2958

PM7_Total_Energy_ev -2204.48636

PM7_Electronic_Energy_ev -10173.80566

PM7_Dipole_Debye 3.28157

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.228

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 203.99

PM7_COSMO_Volue_cubic_ang 198.68

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 11.228

PM7_Energy_Gap_ev 11.911

PM7_Global_Hardness_ev 5.9555

PM7_Global_Softness_ev 0.16791201410460918

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.488875

PM7_Electrophilicity_ev 2.3339145537738224

OPENEYE_Name heptanedioic acid

SMILES C(=O)(CCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCC(=O)O

InChI 1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:7,5,6,3,4,1,2,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:7,5,6,3,4,1,2,10,8,11,9/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:23nCCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-5.1962,0;-.5,.866,0;-2.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,1.299,0;-2.75,-6.4952,0;

Duplicates DB01856

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01856.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01856.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01856.sdf

Formula	C₇H₁₂O₄
MW	160.17
InChIKey	WLJVNTCWHIRURA-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
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	-0.23
logP	1.1061
PSA	74.6
MR	39.3066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.2958
PM7_Total_Energy_ev	-2204.48636
PM7_Electronic_Energy_ev	-10173.80566
PM7_Dipole_Debye	3.28157
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.228
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	203.99
PM7_COSMO_Volue_cubic_ang	198.68
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	11.228
PM7_Energy_Gap_ev	11.911
PM7_Global_Hardness_ev	5.9555
PM7_Global_Softness_ev	0.16791201410460918
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.488875
PM7_Electrophilicity_ev	2.3339145537738224
OPENEYE_Name	heptanedioic acid
SMILES	C(=O)(CCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCC(=O)O
InChI	1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:7,5,6,3,4,1,2,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:7,5,6,3,4,1,2,10,8,11,9/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:23nCCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-5.1962,0;-.5,.866,0;-2.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,1.299,0;-2.75,-6.4952,0;
Duplicates	DB01856
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01856.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01856.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01856.sdf