CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01915_p0 (2149)

Formula C₃H₇NO₃S

MW 137.15

InChIKey FXIRVRPOOYSARH-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 3

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 -3.96

logP 0.3048

PSA 108.85

MR 30.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.74975

PM7_Total_Energy_ev -1711.72614

PM7_Electronic_Energy_ev -6895.52061

PM7_Dipole_Debye 2.86248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 154.11

PM7_COSMO_Volue_cubic_ang 151.08

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.780999176527998

OPENEYE_Name (2~{R})-2-amino-3-hydroxysulfanyl-propanoic acid

SMILES C(=O)(C(CSO)N)O

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

InChI 1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:2,3,1,4,6,5,7,8/rA:15cCCCNOOOSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;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,-2.866,0;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,-3.116,0;

Duplicates DB01915_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p0.sdf

Formula	C₃H₇NO₃S
MW	137.15
InChIKey	FXIRVRPOOYSARH-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	3
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	-3.96
logP	0.3048
PSA	108.85
MR	30.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.74975
PM7_Total_Energy_ev	-1711.72614
PM7_Electronic_Energy_ev	-6895.52061
PM7_Dipole_Debye	2.86248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	154.11
PM7_COSMO_Volue_cubic_ang	151.08
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.780999176527998
OPENEYE_Name	(2~{R})-2-amino-3-hydroxysulfanyl-propanoic acid
SMILES	C(=O)(C(CSO)N)O
Canonical_SMILES	OSC[C@@H](C(=O)O)N
InChI	1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:2,3,1,4,6,5,7,8/rA:15cCCCNOOOSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;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,-2.866,0;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,-3.116,0;
Duplicates	DB01915_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p0.sdf