CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178220 (94357)

Formula C₅H₈O₂

MW 100.12

InChIKey IGRURXZWJCSNKU-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 1

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 0.14

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.7032

PM7_Total_Energy_ev -1312.96636

PM7_Electronic_Energy_ev -5198.05625

PM7_Dipole_Debye 1.74882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev 0.726

PM7_COSMO_Area_square_ang 142.87

PM7_COSMO_Volue_cubic_ang 134.48

PM7_Electron_Affinity_ev -0.726

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 10.829

PM7_Global_Hardness_ev 5.4145

PM7_Global_Softness_ev 0.1846892603195124

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.353625

PM7_Electrophilicity_ev 2.0299226382860835

OPENEYE_Name 3-methylbut-3-enoic acid

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

Canonical_SMILES CC(=C)CC(=O)O

InChI 1/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7)

AuxInfo 1/1/N:1,4,5,2,3,6,7/E:(6,7)/F:1,4,5,2,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:d1;;s2;s2s3;d3;s3;s1;s1;s4;s4;s4;s5;s5;s7;/rC:;1,0,0;2,-1.7321,0;1.5,.866,0;1.5,-.866,0;1.5,-2.5981,0;3,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;3.25,-2.1651,0;

Duplicates ChEBI178220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178220.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	IGRURXZWJCSNKU-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	1
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	0.14
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.7032
PM7_Total_Energy_ev	-1312.96636
PM7_Electronic_Energy_ev	-5198.05625
PM7_Dipole_Debye	1.74882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	0.726
PM7_COSMO_Area_square_ang	142.87
PM7_COSMO_Volue_cubic_ang	134.48
PM7_Electron_Affinity_ev	-0.726
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	10.829
PM7_Global_Hardness_ev	5.4145
PM7_Global_Softness_ev	0.1846892603195124
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.353625
PM7_Electrophilicity_ev	2.0299226382860835
OPENEYE_Name	3-methylbut-3-enoic acid
SMILES	C=C(C)CC(=O)O
Canonical_SMILES	CC(=C)CC(=O)O
InChI	1/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7)
AuxInfo	1/1/N:1,4,5,2,3,6,7/E:(6,7)/F:1,4,5,2,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:d1;;s2;s2s3;d3;s3;s1;s1;s4;s4;s4;s5;s5;s7;/rC:;1,0,0;2,-1.7321,0;1.5,.866,0;1.5,-.866,0;1.5,-2.5981,0;3,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;3.25,-2.1651,0;
Duplicates	ChEBI178220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178220.sdf