CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01915_p7 (2150)

Formula C₃H₇NO₃S

MW 137.15

InChIKey FXIRVRPOOYSARH-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.59

logP -1.1123

PSA 110.47

MR 31.4347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.61356

PM7_Total_Energy_ev -1710.63375

PM7_Electronic_Energy_ev -6918.05633

PM7_Dipole_Debye 9.39126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 152.56

PM7_COSMO_Volue_cubic_ang 147.81

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.3091133288227335

OPENEYE_Name (2~{R})-2-azaniumyl-3-hydroxysulfanyl-propanoate

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

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

InChI 1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H

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

AuxInfo 1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:m/E:m/rA:15cCCCN+OO-OSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;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,-2.866,0;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,-3.116,0;-1.799,-.116,0;

Duplicates DB01915_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p7.sdf

Formula	C₃H₇NO₃S
MW	137.15
InChIKey	FXIRVRPOOYSARH-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.59
logP	-1.1123
PSA	110.47
MR	31.4347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.61356
PM7_Total_Energy_ev	-1710.63375
PM7_Electronic_Energy_ev	-6918.05633
PM7_Dipole_Debye	9.39126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	152.56
PM7_COSMO_Volue_cubic_ang	147.81
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.3091133288227335
OPENEYE_Name	(2~{R})-2-azaniumyl-3-hydroxysulfanyl-propanoate
SMILES	C(=O)(C(CSO)[NH3+])[O-]
Canonical_SMILES	OSC[C@@H](C(=O)O)[NH3+]
InChI	1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H
InChI_3D	1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:m/E:m/rA:15cCCCN+OO-OSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;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,-2.866,0;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,-3.116,0;-1.799,-.116,0;
Duplicates	DB01915_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01915_p7.sdf