CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179469 (95457)

Formula C₇H₁₂O₂

MW 128.17

InChIKey KPSZWAJWFMFMFF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.8174

PSA 37.3

MR 37.0608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.02072

PM7_Total_Energy_ev -1612.92645

PM7_Electronic_Energy_ev -7596.70233

PM7_Dipole_Debye 1.86124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 177.92

PM7_COSMO_Volue_cubic_ang 177.06

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 1.8405272295836856

OPENEYE_Name (~{E})-hept-5-enoic acid

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

Canonical_SMILES C/C=C/CCCC(=O)O

InChI 1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2-3H,4-6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2-3H,4-6H2,1H3,(H,8,9)/b3-2+

AuxInfo 1/1/N:4,1,2,5,7,6,3,8,9/E:(8,9)/F:4,1,2,5,7,6,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s5s6;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-4.7631,0;

Duplicates ChEBI179469

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179469.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	KPSZWAJWFMFMFF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.8174
PSA	37.3
MR	37.0608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.02072
PM7_Total_Energy_ev	-1612.92645
PM7_Electronic_Energy_ev	-7596.70233
PM7_Dipole_Debye	1.86124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	177.92
PM7_COSMO_Volue_cubic_ang	177.06
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	1.8405272295836856
OPENEYE_Name	(~{E})-hept-5-enoic acid
SMILES	C(=CCCCC(=O)O)C
Canonical_SMILES	C/C=C/CCCC(=O)O
InChI	1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2-3H,4-6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2-3H,4-6H2,1H3,(H,8,9)/b3-2+
AuxInfo	1/1/N:4,1,2,5,7,6,3,8,9/E:(8,9)/F:4,1,2,5,7,6,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s5s6;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-4.7631,0;
Duplicates	ChEBI179469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179469.sdf