CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01762_t1 (1997)

Formula C₄H₅O₃

MW 101.08

InChIKey NVPCGXUWUBHZBD-GICYPQMRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 1

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 0.35

logP 0.5328

PSA 57.53

MR 24.2116

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.31271

PM7_Total_Energy_ev -1446.7181

PM7_Electronic_Energy_ev -5166.41748

PM7_Dipole_Debye 8.11655

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.748

PM7_LUMO_Energy_ev 4.988

PM7_COSMO_Area_square_ang 129.91

PM7_COSMO_Volue_cubic_ang 116.43

PM7_Electron_Affinity_ev -4.988

PM7_Ionization_Energy_ev 4.748

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev 0.12

PM7_Electronigativity_ev -0.12

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 0.0014790468364831552

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

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

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

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

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

AuxInfo 1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:m/E:m/rA:12nCCCCOOO-HHHHH/rB:;s1;w1s2;s1;d2;s2;s3;s3;s3;s4;s5;/rC:;1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;

Duplicates DB01762_t1;DB13280_m1_t1;DB13280_m2_t1;DB13280_m3_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t1.sdf

Formula	C₄H₅O₃
MW	101.08
InChIKey	NVPCGXUWUBHZBD-GICYPQMRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	1
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	0.35
logP	0.5328
PSA	57.53
MR	24.2116
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.31271
PM7_Total_Energy_ev	-1446.7181
PM7_Electronic_Energy_ev	-5166.41748
PM7_Dipole_Debye	8.11655
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.748
PM7_LUMO_Energy_ev	4.988
PM7_COSMO_Area_square_ang	129.91
PM7_COSMO_Volue_cubic_ang	116.43
PM7_Electron_Affinity_ev	-4.988
PM7_Ionization_Energy_ev	4.748
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	0.12
PM7_Electronigativity_ev	-0.12
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	0.0014790468364831552
OPENEYE_Name	(~{Z})-3-hydroxybut-2-enoate
SMILES	C(=CC(=O)[O-])(C)O
Canonical_SMILES	C/C(=C/C(=O)O)/O
InChI	1/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)/p-1/fC4H5O3/q-1
InChI_3D	1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)/b3-2-
AuxInfo	1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:m/E:m/rA:12nCCCCOOO-HHHHH/rB:;s1;w1s2;s1;d2;s2;s3;s3;s3;s4;s5;/rC:;1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;
Duplicates	DB01762_t1;DB13280_m1_t1;DB13280_m2_t1;DB13280_m3_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01762_t1.sdf