CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15985_s0_p0 (12703)

Formula C₄H₉NO₃

MW 119.12

InChIKey YQGDEPYYFWUPGO-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -0.519

PSA 83.55

MR 26.983

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.9389

PM7_Total_Energy_ev -1685.39406

PM7_Electronic_Energy_ev -7236.58363

PM7_Dipole_Debye 3.81678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev 0.484

PM7_COSMO_Area_square_ang 146.87

PM7_COSMO_Volue_cubic_ang 144.15

PM7_Electron_Affinity_ev -0.484

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 10.451

PM7_Global_Hardness_ev 5.2255

PM7_Global_Softness_ev 0.1913692469620132

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.306375

PM7_Electrophilicity_ev 2.151164697158167

OPENEYE_Name (3~{S})-4-amino-3-hydroxy-butanoic acid

SMILES C(=O)(CC(CN)O)O

Canonical_SMILES NC[C@H](CC(=O)O)O

InChI 1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:2,3,4,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:s1;;s2s3;s3;d1;s1;s4;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates DB15985_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p0.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	YQGDEPYYFWUPGO-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-0.519
PSA	83.55
MR	26.983
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.9389
PM7_Total_Energy_ev	-1685.39406
PM7_Electronic_Energy_ev	-7236.58363
PM7_Dipole_Debye	3.81678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	0.484
PM7_COSMO_Area_square_ang	146.87
PM7_COSMO_Volue_cubic_ang	144.15
PM7_Electron_Affinity_ev	-0.484
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	10.451
PM7_Global_Hardness_ev	5.2255
PM7_Global_Softness_ev	0.1913692469620132
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.306375
PM7_Electrophilicity_ev	2.151164697158167
OPENEYE_Name	(3~{S})-4-amino-3-hydroxy-butanoic acid
SMILES	C(=O)(CC(CN)O)O
Canonical_SMILES	NC[C@H](CC(=O)O)O
InChI	1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:2,3,4,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:s1;;s2s3;s3;d1;s1;s4;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	DB15985_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p0.sdf