CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00133_p0 (33)

Formula C₃H₇NO₃

MW 105.09

InChIKey MTCFGRXMJLQNBG-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

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 -4.22

logP -0.9091

PSA 83.55

MR 22.176

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.15556

PM7_Total_Energy_ev -1535.28256

PM7_Electronic_Energy_ev -5878.063

PM7_Dipole_Debye 0.48536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.499

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 133.93

PM7_COSMO_Volue_cubic_ang 123.66

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 10.499

PM7_Energy_Gap_ev 10.873

PM7_Global_Hardness_ev 5.4365

PM7_Global_Softness_ev 0.18394187436769982

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.359125

PM7_Electrophilicity_ev 2.357114526809528

OPENEYE_Name (2~{S})-2-amino-3-hydroxy-propanoic acid

SMILES C(=O)(C(CO)N)O

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

InChI 1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H

InChI_3D 1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:2,3,1,4,7,6,5/rA:14cCCCNOOOHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.6651,-1.616,0;

Duplicates DB00133_p0;DB03929_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p0.sdf

Formula	C₃H₇NO₃
MW	105.09
InChIKey	MTCFGRXMJLQNBG-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
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	-4.22
logP	-0.9091
PSA	83.55
MR	22.176
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.15556
PM7_Total_Energy_ev	-1535.28256
PM7_Electronic_Energy_ev	-5878.063
PM7_Dipole_Debye	0.48536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.499
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	133.93
PM7_COSMO_Volue_cubic_ang	123.66
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	10.499
PM7_Energy_Gap_ev	10.873
PM7_Global_Hardness_ev	5.4365
PM7_Global_Softness_ev	0.18394187436769982
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.359125
PM7_Electrophilicity_ev	2.357114526809528
OPENEYE_Name	(2~{S})-2-amino-3-hydroxy-propanoic acid
SMILES	C(=O)(C(CO)N)O
Canonical_SMILES	OC[C@@H](C(=O)O)N
InChI	1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H
InChI_3D	1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:2,3,1,4,7,6,5/rA:14cCCCNOOOHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.6651,-1.616,0;
Duplicates	DB00133_p0;DB03929_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p0.sdf