CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179404 (95403)

Formula C₇H₁₂O₃

MW 144.17

InChIKey PHADZMIQVBXNAW-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 3

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 -0.01

logP 1.2204

PSA 54.37

MR 37.7348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.85885

PM7_Total_Energy_ev -1908.70631

PM7_Electronic_Energy_ev -8841.6678

PM7_Dipole_Debye 4.6634

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 0.68

PM7_COSMO_Area_square_ang 192.26

PM7_COSMO_Volue_cubic_ang 186.55

PM7_Electron_Affinity_ev -0.68

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.846

PM7_Global_Hardness_ev 5.423

PM7_Global_Softness_ev 0.18439977872026553

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -1.35575

PM7_Electrophilicity_ev 2.0741332288401253

OPENEYE_Name 5-oxoheptanoic acid

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

Canonical_SMILES CCC(=O)CCCC(=O)O

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

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

AuxInfo 1/1/N:3,4,7,5,6,1,2,8,9,10/E:(9,10)/F:3,4,7,5,6,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2,3.4641,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;

Duplicates ChEBI179404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179404.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	PHADZMIQVBXNAW-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	3
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	-0.01
logP	1.2204
PSA	54.37
MR	37.7348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.85885
PM7_Total_Energy_ev	-1908.70631
PM7_Electronic_Energy_ev	-8841.6678
PM7_Dipole_Debye	4.6634
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	0.68
PM7_COSMO_Area_square_ang	192.26
PM7_COSMO_Volue_cubic_ang	186.55
PM7_Electron_Affinity_ev	-0.68
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.846
PM7_Global_Hardness_ev	5.423
PM7_Global_Softness_ev	0.18439977872026553
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-1.35575
PM7_Electrophilicity_ev	2.0741332288401253
OPENEYE_Name	5-oxoheptanoic acid
SMILES	C(=O)(CC)CCCC(=O)O
Canonical_SMILES	CCC(=O)CCCC(=O)O
InChI	1/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
AuxInfo	1/1/N:3,4,7,5,6,1,2,8,9,10/E:(9,10)/F:3,4,7,5,6,1,2,8,10,9/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2,3.4641,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;
Duplicates	ChEBI179404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179404.sdf