CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00133_p7 (34)

Formula C₃H₇NO₃

MW 105.09

InChIKey MTCFGRXMJLQNBG-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP -2.3262

PSA 85.17

MR 23.4337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.84188

PM7_Total_Energy_ev -1534.47757

PM7_Electronic_Energy_ev -5918.72637

PM7_Dipole_Debye 10.07861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev 0.44

PM7_COSMO_Area_square_ang 130.08

PM7_COSMO_Volue_cubic_ang 119.2

PM7_Electron_Affinity_ev -0.44

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 2.064476861167002

OPENEYE_Name (2~{S})-2-azaniumyl-3-hydroxy-propanoate

SMILES C(=O)(C(CO)[NH3+])[O-]

Canonical_SMILES OC[C@@H](C(=O)O)[NH3+]

InChI 1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h4H

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

AuxInfo 1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:m/E:m/rA:14cCCCN+OO-OHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s7;s4;/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;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;

Duplicates DB00133_p7;DB03929_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p7.sdf

Formula	C₃H₇NO₃
MW	105.09
InChIKey	MTCFGRXMJLQNBG-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	-2.3262
PSA	85.17
MR	23.4337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.84188
PM7_Total_Energy_ev	-1534.47757
PM7_Electronic_Energy_ev	-5918.72637
PM7_Dipole_Debye	10.07861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	0.44
PM7_COSMO_Area_square_ang	130.08
PM7_COSMO_Volue_cubic_ang	119.2
PM7_Electron_Affinity_ev	-0.44
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	2.064476861167002
OPENEYE_Name	(2~{S})-2-azaniumyl-3-hydroxy-propanoate
SMILES	C(=O)(C(CO)[NH3+])[O-]
Canonical_SMILES	OC[C@@H](C(=O)O)[NH3+]
InChI	1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h4H
InChI_3D	1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:m/E:m/rA:14cCCCN+OO-OHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s7;s4;/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;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;
Duplicates	DB00133_p7;DB03929_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00133_p7.sdf