CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179402_t0 (95400)

Formula C₇H₁₂O₃

MW 144.17

InChIKey PRRBQHNMYJRHFW-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 4

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 0.74

logP 1.2204

PSA 54.37

MR 37.7348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.97431

PM7_Total_Energy_ev -1908.66024

PM7_Electronic_Energy_ev -8989.39351

PM7_Dipole_Debye 3.08765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.487

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 191.19

PM7_COSMO_Volue_cubic_ang 186.09

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 10.487

PM7_Energy_Gap_ev 10.779

PM7_Global_Hardness_ev 5.3895

PM7_Global_Softness_ev 0.18554596901382317

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.347375

PM7_Electrophilicity_ev 2.410660195750997

OPENEYE_Name 3-oxoheptanoic acid

SMILES C(=O)(CC(=O)O)CCCC

Canonical_SMILES CCCCC(=O)CC(=O)O

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

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

AuxInfo 1/1/N:3,6,7,5,4,1,2,8,9,10/E:(9,10)/F:3,6,7,5,4,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-1,-1.7321,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-.75,-3.0311,0;

Duplicates ChEBI179402_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t0.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	PRRBQHNMYJRHFW-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	4
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	0.74
logP	1.2204
PSA	54.37
MR	37.7348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.97431
PM7_Total_Energy_ev	-1908.66024
PM7_Electronic_Energy_ev	-8989.39351
PM7_Dipole_Debye	3.08765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.487
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	191.19
PM7_COSMO_Volue_cubic_ang	186.09
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	10.487
PM7_Energy_Gap_ev	10.779
PM7_Global_Hardness_ev	5.3895
PM7_Global_Softness_ev	0.18554596901382317
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.347375
PM7_Electrophilicity_ev	2.410660195750997
OPENEYE_Name	3-oxoheptanoic acid
SMILES	C(=O)(CC(=O)O)CCCC
Canonical_SMILES	CCCCC(=O)CC(=O)O
InChI	1/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)
AuxInfo	1/1/N:3,6,7,5,4,1,2,8,9,10/E:(9,10)/F:3,6,7,5,4,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-1,-1.7321,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-.75,-3.0311,0;
Duplicates	ChEBI179402_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179402_t0.sdf