CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179474 (95461)

Formula C₇H₁₂O₂

MW 128.17

InChIKey RPVPMVHPERYZNF-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 3

Unbranched_Chain 2

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 1.42

logP 1.6733

PSA 37.3

MR 36.8008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.52544

PM7_Total_Energy_ev -1612.9163

PM7_Electronic_Energy_ev -7607.20928

PM7_Dipole_Debye 2.55307

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 177.19

PM7_COSMO_Volue_cubic_ang 176.97

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 2.8377024013722125

OPENEYE_Name (~{E})-4,4-dimethylpent-2-enoic acid

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

Canonical_SMILES OC(=O)/C=C/C(C)(C)C

InChI 1/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9/E:(1,2,3)(8,9)/F:4,5,6,1,2,3,7,9,8/E:(1,2,3)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s1;;;;s2s4s5s6;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.134,0;-1.5,-1.866,0;-2.5,-.866,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1,.134,0;-2,.134,0;-1.5,.634,0;-2,-1.866,0;-1,-1.866,0;-1.5,-2.366,0;-2.5,-1.366,0;-2.5,-.366,0;-3,-.866,0;-.25,2.1651,0;

Duplicates ChEBI179474;ChEBI179476

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179474.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	RPVPMVHPERYZNF-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	3
Unbranched_Chain	2
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	1.42
logP	1.6733
PSA	37.3
MR	36.8008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.52544
PM7_Total_Energy_ev	-1612.9163
PM7_Electronic_Energy_ev	-7607.20928
PM7_Dipole_Debye	2.55307
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	177.19
PM7_COSMO_Volue_cubic_ang	176.97
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	2.8377024013722125
OPENEYE_Name	(~{E})-4,4-dimethylpent-2-enoic acid
SMILES	C(=CC(C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)/C=C/C(C)(C)C
InChI	1/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9/E:(1,2,3)(8,9)/F:4,5,6,1,2,3,7,9,8/E:(1,2,3)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s1;;;;s2s4s5s6;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.134,0;-1.5,-1.866,0;-2.5,-.866,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1,.134,0;-2,.134,0;-1.5,.634,0;-2,-1.866,0;-1,-1.866,0;-1.5,-2.366,0;-2.5,-1.366,0;-2.5,-.366,0;-3,-.866,0;-.25,2.1651,0;
Duplicates	ChEBI179474;ChEBI179476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179474.sdf