CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16256_s0_t1 (5498)

Formula C₄H₅O₃

MW 101.08

InChIKey KBXUTBMGSKKPFL-GICYPQMRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

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 -0.29

logP 0.5328

PSA 57.53

MR 24.2116

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.25671

PM7_Total_Energy_ev -1446.62914

PM7_Electronic_Energy_ev -5219.82538

PM7_Dipole_Debye 6.14671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.799

PM7_LUMO_Energy_ev 5.035

PM7_COSMO_Area_square_ang 127.6

PM7_COSMO_Volue_cubic_ang 116.41

PM7_Electron_Affinity_ev -5.035

PM7_Ionization_Energy_ev 4.799

PM7_Energy_Gap_ev 9.834

PM7_Global_Hardness_ev 4.917

PM7_Global_Softness_ev 0.2033760423022168

PM7_Chemical_Potential_ev 0.118

PM7_Electronigativity_ev -0.118

PM7_Back_Donation_Energy_ev -1.22925

PM7_Electrophilicity_ev 0.0014159040065080334

OPENEYE_Name (~{Z})-3-hydroxy-2-methyl-prop-2-enoate

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

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

InChI 1/C4H6O3/c1-3(2-5)4(6)7/h2,5H,1H3,(H,6,7)/p-1/fC4H5O3/q-1

InChI_3D 1S/C4H6O3/c1-3(2-5)4(6)7/h2,5H,1H3,(H,6,7)/b3-2-

AuxInfo 1/1/N:3,1,4,2,5,6,7/E:(6,7)/F:m/E:m/rA:12nCCCCOOO-HHHHH/rB:;;w1s2s3;s1;d2;s2;s1;s3;s3;s3;s5;/rC:;0,-1.7321,0;-1.5,-.866,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,1.299,0;

Duplicates ChEBI16256_s0_t1;ChEBI27821_t1;ChEBI57700_s0_t1;ChEBI62413_t1;ChEBI141212_t1;ChEBI192476_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t1.sdf

Formula	C₄H₅O₃
MW	101.08
InChIKey	KBXUTBMGSKKPFL-GICYPQMRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
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	-0.29
logP	0.5328
PSA	57.53
MR	24.2116
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.25671
PM7_Total_Energy_ev	-1446.62914
PM7_Electronic_Energy_ev	-5219.82538
PM7_Dipole_Debye	6.14671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.799
PM7_LUMO_Energy_ev	5.035
PM7_COSMO_Area_square_ang	127.6
PM7_COSMO_Volue_cubic_ang	116.41
PM7_Electron_Affinity_ev	-5.035
PM7_Ionization_Energy_ev	4.799
PM7_Energy_Gap_ev	9.834
PM7_Global_Hardness_ev	4.917
PM7_Global_Softness_ev	0.2033760423022168
PM7_Chemical_Potential_ev	0.118
PM7_Electronigativity_ev	-0.118
PM7_Back_Donation_Energy_ev	-1.22925
PM7_Electrophilicity_ev	0.0014159040065080334
OPENEYE_Name	(~{Z})-3-hydroxy-2-methyl-prop-2-enoate
SMILES	C(=C(C(=O)[O-])C)O
Canonical_SMILES	O/C=C(C(=O)O)/C
InChI	1/C4H6O3/c1-3(2-5)4(6)7/h2,5H,1H3,(H,6,7)/p-1/fC4H5O3/q-1
InChI_3D	1S/C4H6O3/c1-3(2-5)4(6)7/h2,5H,1H3,(H,6,7)/b3-2-
AuxInfo	1/1/N:3,1,4,2,5,6,7/E:(6,7)/F:m/E:m/rA:12nCCCCOOO-HHHHH/rB:;;w1s2s3;s1;d2;s2;s1;s3;s3;s3;s5;/rC:;0,-1.7321,0;-1.5,-.866,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,1.299,0;
Duplicates	ChEBI16256_s0_t1;ChEBI27821_t1;ChEBI57700_s0_t1;ChEBI62413_t1;ChEBI141212_t1;ChEBI192476_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t1.sdf