CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179405 (95404)

Formula C₇H₁₂O₃

MW 144.17

InChIKey IDDYNNYMUPHFMO-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.2204

PSA 54.37

MR 37.7348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.55435

PM7_Total_Energy_ev -1908.21501

PM7_Electronic_Energy_ev -8844.55251

PM7_Dipole_Debye 1.34615

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.509

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 193.45

PM7_COSMO_Volue_cubic_ang 186.98

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 10.509

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -5.644

PM7_Electronigativity_ev 5.644

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 3.273868036998972

OPENEYE_Name 2-oxoheptanoic acid

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

Canonical_SMILES CCCCCC(=O)C(=O)O

InChI 1/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)

AuxInfo 1/1/N:3,5,7,6,4,1,2,8,9,10/E:(9,10)/F:3,5,7,6,4,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-.25,-2.1651,0;

Duplicates ChEBI179405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179405.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	IDDYNNYMUPHFMO-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.2204
PSA	54.37
MR	37.7348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.55435
PM7_Total_Energy_ev	-1908.21501
PM7_Electronic_Energy_ev	-8844.55251
PM7_Dipole_Debye	1.34615
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.509
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	193.45
PM7_COSMO_Volue_cubic_ang	186.98
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	10.509
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-5.644
PM7_Electronigativity_ev	5.644
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	3.273868036998972
OPENEYE_Name	2-oxoheptanoic acid
SMILES	C(=O)(C(=O)O)CCCCC
Canonical_SMILES	CCCCCC(=O)C(=O)O
InChI	1/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)
AuxInfo	1/1/N:3,5,7,6,4,1,2,8,9,10/E:(9,10)/F:3,5,7,6,4,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-.25,-2.1651,0;
Duplicates	ChEBI179405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179405.sdf