CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179403 (95402)

Formula C₇H₁₂O₃

MW 144.17

InChIKey IZOQMUVIDMLRDC-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 0.13

logP 1.2204

PSA 54.37

MR 37.7348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.30805

PM7_Total_Energy_ev -1908.81297

PM7_Electronic_Energy_ev -8765.64642

PM7_Dipole_Debye 1.67361

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev 0.643

PM7_COSMO_Area_square_ang 193.73

PM7_COSMO_Volue_cubic_ang 187.35

PM7_Electron_Affinity_ev -0.643

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 10.926

PM7_Global_Hardness_ev 5.463

PM7_Global_Softness_ev 0.18304960644334614

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.36575

PM7_Electrophilicity_ev 2.1263408383671973

OPENEYE_Name 6-oxoheptanoic acid

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

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

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

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

AuxInfo 1/1/N:3,6,7,4,5,1,2,8,9,10/E:(9,10)/F:3,6,7,4,5,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,5.1962,0;-3.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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;-3.75,4.7631,0;

Duplicates ChEBI179403

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179403.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	IZOQMUVIDMLRDC-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	0.13
logP	1.2204
PSA	54.37
MR	37.7348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.30805
PM7_Total_Energy_ev	-1908.81297
PM7_Electronic_Energy_ev	-8765.64642
PM7_Dipole_Debye	1.67361
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	0.643
PM7_COSMO_Area_square_ang	193.73
PM7_COSMO_Volue_cubic_ang	187.35
PM7_Electron_Affinity_ev	-0.643
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	10.926
PM7_Global_Hardness_ev	5.463
PM7_Global_Softness_ev	0.18304960644334614
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.36575
PM7_Electrophilicity_ev	2.1263408383671973
OPENEYE_Name	6-oxoheptanoic acid
SMILES	C(=O)(C)CCCCC(=O)O
Canonical_SMILES	CC(=O)CCCCC(=O)O
InChI	1/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
AuxInfo	1/1/N:3,6,7,4,5,1,2,8,9,10/E:(9,10)/F:3,6,7,4,5,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,5.1962,0;-3.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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;-3.75,4.7631,0;
Duplicates	ChEBI179403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179403.sdf