CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179477 (95463)

Formula C₇H₁₂O₂

MW 128.17

InChIKey KPEWEFZCRAOPHV-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 0.98

logP 1.6733

PSA 37.3

MR 37.0608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.79808

PM7_Total_Energy_ev -1612.86693

PM7_Electronic_Energy_ev -7849.96494

PM7_Dipole_Debye 2.44175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 172.25

PM7_COSMO_Volue_cubic_ang 173.93

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 10.177

PM7_Global_Hardness_ev 5.0885

PM7_Global_Softness_ev 0.19652156824211456

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.272125

PM7_Electrophilicity_ev 2.5582692591136875

OPENEYE_Name (~{E})-2-isopropylbut-2-enoic acid

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

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

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

InChI_3D 1S/C7H12O2/c1-4-6(5(2)3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+

AuxInfo 1/1/N:4,5,6,1,7,2,3,8,9/E:(2,3)(8,9)/F:4,5,6,1,7,2,3,9,8/E:(2,3)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s2;s1;;;s2s5s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;-.5,-.866,0;-1.5,-.866,0;-.5,.866,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;-2,-1.7321,0;-2,0,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;1.116,-1.6651,0;.616,-.799,0;1.299,-.9821,0;.25,-2.1651,0;-2.5,0,0;

Duplicates ChEBI179477

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179477.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	KPEWEFZCRAOPHV-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	0.98
logP	1.6733
PSA	37.3
MR	37.0608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.79808
PM7_Total_Energy_ev	-1612.86693
PM7_Electronic_Energy_ev	-7849.96494
PM7_Dipole_Debye	2.44175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	172.25
PM7_COSMO_Volue_cubic_ang	173.93
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	10.177
PM7_Global_Hardness_ev	5.0885
PM7_Global_Softness_ev	0.19652156824211456
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.272125
PM7_Electrophilicity_ev	2.5582692591136875
OPENEYE_Name	(~{E})-2-isopropylbut-2-enoic acid
SMILES	C(=C(C(=O)O)C(C)C)C
Canonical_SMILES	C/C=C(/C(=O)O)C(C)C
InChI	1/C7H12O2/c1-4-6(5(2)3)7(8)9/h4-5H,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-4-6(5(2)3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+
AuxInfo	1/1/N:4,5,6,1,7,2,3,8,9/E:(2,3)(8,9)/F:4,5,6,1,7,2,3,9,8/E:(2,3)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s2;s1;;;s2s5s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;-.5,-.866,0;-1.5,-.866,0;-.5,.866,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;-2,-1.7321,0;-2,0,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;1.116,-1.6651,0;.616,-.799,0;1.299,-.9821,0;.25,-2.1651,0;-2.5,0,0;
Duplicates	ChEBI179477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179477.sdf