CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04422_p0 (4732)

Formula C₄H₉NO₂S

MW 135.18

InChIKey FFFHZYDWPBMWHY-BRMMOCHJNA-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 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP 0.4185

PSA 102.12

MR 33.7502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.87896

PM7_Total_Energy_ev -1566.83759

PM7_Electronic_Energy_ev -6826.83704

PM7_Dipole_Debye 1.4393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 164.11

PM7_COSMO_Volue_cubic_ang 162.6

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.773748071077858

OPENEYE_Name (2~{S})-2-amino-4-sulfanyl-butanoic acid

SMILES C(=O)(C(CCS)N)O

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

InChI 1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:2,3,4,1,5,7,6,8/rA:17cCCCCNOOSHHHHHHHHH/rB:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;

Duplicates DB04422_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p0.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	FFFHZYDWPBMWHY-BRMMOCHJNA-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	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	0.4185
PSA	102.12
MR	33.7502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.87896
PM7_Total_Energy_ev	-1566.83759
PM7_Electronic_Energy_ev	-6826.83704
PM7_Dipole_Debye	1.4393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	164.11
PM7_COSMO_Volue_cubic_ang	162.6
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.773748071077858
OPENEYE_Name	(2~{S})-2-amino-4-sulfanyl-butanoic acid
SMILES	C(=O)(C(CCS)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCS
InChI	1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:2,3,4,1,5,7,6,8/rA:17cCCCCNOOSHHHHHHHHH/rB:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;
Duplicates	DB04422_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04422_p0.sdf