CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06768_m1_s0 (6093)

Formula C₃H₅O₃

MW 89.07

InChIKey JVTAAEKCZFNVCJ-KTHJCPJJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP -0.5482

PSA 57.53

MR 19.4686

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.44163

PM7_Total_Energy_ev -1324.11409

PM7_Electronic_Energy_ev -4478.85875

PM7_Dipole_Debye 4.83004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.676

PM7_LUMO_Energy_ev 6.996

PM7_COSMO_Area_square_ang 115.82

PM7_COSMO_Volue_cubic_ang 102.92

PM7_Electron_Affinity_ev -6.996

PM7_Ionization_Energy_ev 4.676

PM7_Energy_Gap_ev 11.672

PM7_Global_Hardness_ev 5.836

PM7_Global_Softness_ev 0.17135023989033585

PM7_Chemical_Potential_ev 1.16

PM7_Electronigativity_ev -1.16

PM7_Back_Donation_Energy_ev -1.459

PM7_Electrophilicity_ev 0.11528444139821796

OPENEYE_Name (2~{R})-2-hydroxypropanoate

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

Canonical_SMILES OC(=O)[C@H](O)C

InChI 1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/fC3H5O3/q-1

InChI_3D 1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,6,4,5/E:(5,6)/F:m/E:m/rA:11cCCCO-OOHHHHH/rB:;s1s2;s1;d1;s3;s2;s2;s2;s3;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-1.366,.134,0;

Duplicates DB06768_m1_s0;DB09483_m1_s0;DB13231_m1_s0;DB13231_m2_s0;DB14515_m2_s0;DB14515_m3_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06768_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06768_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06768_m1_s0.sdf

Formula	C₃H₅O₃
MW	89.07
InChIKey	JVTAAEKCZFNVCJ-KTHJCPJJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	-0.5482
PSA	57.53
MR	19.4686
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.44163
PM7_Total_Energy_ev	-1324.11409
PM7_Electronic_Energy_ev	-4478.85875
PM7_Dipole_Debye	4.83004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.676
PM7_LUMO_Energy_ev	6.996
PM7_COSMO_Area_square_ang	115.82
PM7_COSMO_Volue_cubic_ang	102.92
PM7_Electron_Affinity_ev	-6.996
PM7_Ionization_Energy_ev	4.676
PM7_Energy_Gap_ev	11.672
PM7_Global_Hardness_ev	5.836
PM7_Global_Softness_ev	0.17135023989033585
PM7_Chemical_Potential_ev	1.16
PM7_Electronigativity_ev	-1.16
PM7_Back_Donation_Energy_ev	-1.459
PM7_Electrophilicity_ev	0.11528444139821796
OPENEYE_Name	(2~{R})-2-hydroxypropanoate
SMILES	C(=O)(C(C)O)[O-]
Canonical_SMILES	OC(=O)[C@H](O)C
InChI	1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/fC3H5O3/q-1
InChI_3D	1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,6,4,5/E:(5,6)/F:m/E:m/rA:11cCCCO-OOHHHHH/rB:;s1s2;s1;d1;s3;s2;s2;s2;s3;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-1.366,.134,0;
Duplicates	DB06768_m1_s0;DB09483_m1_s0;DB13231_m1_s0;DB13231_m2_s0;DB14515_m2_s0;DB14515_m3_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06768_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06768_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06768_m1_s0.sdf