CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38868 (12524)

Formula C₇H₁₂O₃

MW 144.17

InChIKey ZNFAKZVVPSSMDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.3998

PSA 46.53

MR 38.1458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.51171

PM7_Total_Energy_ev -1908.48514

PM7_Electronic_Energy_ev -9222.95724

PM7_Dipole_Debye 2.30577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 190.1

PM7_COSMO_Volue_cubic_ang 183.54

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 10.074

PM7_Global_Hardness_ev 5.037

PM7_Global_Softness_ev 0.1985308715505261

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -1.25925

PM7_Electrophilicity_ev 2.4756835417907483

OPENEYE_Name isopropyl (~{Z})-3-hydroxybut-2-enoate

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

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

InChI 1/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3

InChI_3D 1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3/b6-4-

AuxInfo 1/0/N:5,6,4,1,7,2,3,9,8,10/E:(1,2)/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:w1;s1;s2;;;s5s6;d3;s2;s3s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-1.134,2.2321,0;-2,1.7321,0;0,1.7321,0;0,-1.7321,0;-1.5,.866,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-.884,1.799,0;-1.384,2.6651,0;-.701,2.4821,0;-2.433,1.4821,0;-.25,-2.1651,0;

Duplicates ChEBI38868

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38868.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	ZNFAKZVVPSSMDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.3998
PSA	46.53
MR	38.1458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.51171
PM7_Total_Energy_ev	-1908.48514
PM7_Electronic_Energy_ev	-9222.95724
PM7_Dipole_Debye	2.30577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	190.1
PM7_COSMO_Volue_cubic_ang	183.54
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	10.074
PM7_Global_Hardness_ev	5.037
PM7_Global_Softness_ev	0.1985308715505261
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-1.25925
PM7_Electrophilicity_ev	2.4756835417907483
OPENEYE_Name	isopropyl (~{Z})-3-hydroxybut-2-enoate
SMILES	C(=C(C)O)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)/C=C(O)/C)C
InChI	1/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3
InChI_3D	1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3/b6-4-
AuxInfo	1/0/N:5,6,4,1,7,2,3,9,8,10/E:(1,2)/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:w1;s1;s2;;;s5s6;d3;s2;s3s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-1.134,2.2321,0;-2,1.7321,0;0,1.7321,0;0,-1.7321,0;-1.5,.866,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-.884,1.799,0;-1.384,2.6651,0;-.701,2.4821,0;-2.433,1.4821,0;-.25,-2.1651,0;
Duplicates	ChEBI38868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38868.sdf