CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17960_t1 (6737)

Formula C₃H₃O₃

MW 87.05

InChIKey ZJKIBABOSPFBNO-VHYLFLNGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 0.1427

PSA 57.53

MR 19.4046

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.05038

PM7_Total_Energy_ev -1296.57911

PM7_Electronic_Energy_ev -4079.25615

PM7_Dipole_Debye 5.60154

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.781

PM7_LUMO_Energy_ev 4.928

PM7_COSMO_Area_square_ang 110.18

PM7_COSMO_Volue_cubic_ang 94.91

PM7_Electron_Affinity_ev -4.928

PM7_Ionization_Energy_ev 4.781

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev 0.0735

PM7_Electronigativity_ev -0.0735

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 0.0005564167267483777

OPENEYE_Name (~{Z})-3-hydroxyprop-2-enoate

SMILES C(=CC(=O)[O-])O

Canonical_SMILES O/C=CC(=O)O

InChI 1/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/p-1/fC3H3O3/q-1

InChI_3D 1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/b2-1-

AuxInfo 1/1/N:3,1,2,4,5,6/E:(5,6)/F:m/E:m/rA:9nCCCOOO-HHH/rB:;w1s2;s1;d2;s2;s1;s3;s4;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;

Duplicates ChEBI17960_t1;ChEBI33190_t1;ChEBI155969

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t1.sdf

Formula	C₃H₃O₃
MW	87.05
InChIKey	ZJKIBABOSPFBNO-VHYLFLNGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	0.1427
PSA	57.53
MR	19.4046
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.05038
PM7_Total_Energy_ev	-1296.57911
PM7_Electronic_Energy_ev	-4079.25615
PM7_Dipole_Debye	5.60154
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.781
PM7_LUMO_Energy_ev	4.928
PM7_COSMO_Area_square_ang	110.18
PM7_COSMO_Volue_cubic_ang	94.91
PM7_Electron_Affinity_ev	-4.928
PM7_Ionization_Energy_ev	4.781
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	0.0735
PM7_Electronigativity_ev	-0.0735
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	0.0005564167267483777
OPENEYE_Name	(~{Z})-3-hydroxyprop-2-enoate
SMILES	C(=CC(=O)[O-])O
Canonical_SMILES	O/C=CC(=O)O
InChI	1/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/p-1/fC3H3O3/q-1
InChI_3D	1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/b2-1-
AuxInfo	1/1/N:3,1,2,4,5,6/E:(5,6)/F:m/E:m/rA:9nCCCOOO-HHH/rB:;w1s2;s1;d2;s2;s1;s3;s4;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;
Duplicates	ChEBI17960_t1;ChEBI33190_t1;ChEBI155969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t1.sdf