CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30832 (8961)

Formula C₆H₁₀O₄

MW 146.14

InChIKey WNLRTRBMVRJNCN-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 4

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 -0.73

logP 0.716

PSA 74.6

MR 34.4996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.62852

PM7_Total_Energy_ev -2054.53977

PM7_Electronic_Energy_ev -8942.13213

PM7_Dipole_Debye 0.02081

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.289

PM7_LUMO_Energy_ev 0.628

PM7_COSMO_Area_square_ang 183.99

PM7_COSMO_Volue_cubic_ang 176.6

PM7_Electron_Affinity_ev -0.628

PM7_Ionization_Energy_ev 11.289

PM7_Energy_Gap_ev 11.917

PM7_Global_Hardness_ev 5.9585

PM7_Global_Softness_ev 0.1678274733573886

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.489625

PM7_Electrophilicity_ev 2.38434423512629

OPENEYE_Name adipic acid

SMILES C(=O)(CCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCC(=O)O

InChI 1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:5,6,3,4,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:5,6,3,4,1,2,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:20nCCCCCCOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-2.25,-5.6292,0;

Duplicates ChEBI30832;ChEBI133924_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30832.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	WNLRTRBMVRJNCN-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	4
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	-0.73
logP	0.716
PSA	74.6
MR	34.4996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.62852
PM7_Total_Energy_ev	-2054.53977
PM7_Electronic_Energy_ev	-8942.13213
PM7_Dipole_Debye	0.02081
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.289
PM7_LUMO_Energy_ev	0.628
PM7_COSMO_Area_square_ang	183.99
PM7_COSMO_Volue_cubic_ang	176.6
PM7_Electron_Affinity_ev	-0.628
PM7_Ionization_Energy_ev	11.289
PM7_Energy_Gap_ev	11.917
PM7_Global_Hardness_ev	5.9585
PM7_Global_Softness_ev	0.1678274733573886
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.489625
PM7_Electrophilicity_ev	2.38434423512629
OPENEYE_Name	adipic acid
SMILES	C(=O)(CCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCC(=O)O
InChI	1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:5,6,3,4,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:5,6,3,4,1,2,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:20nCCCCCCOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-2.25,-5.6292,0;
Duplicates	ChEBI30832;ChEBI133924_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30832.sdf