CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02780_p0 (3048)

Formula C₄H₉NO₂S

MW 135.18

InChIKey UGPZHAXXEJECMI-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 2

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 -3.29

logP 0.4185

PSA 102.12

MR 33.7502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.28412

PM7_Total_Energy_ev -1566.94991

PM7_Electronic_Energy_ev -6762.26754

PM7_Dipole_Debye 3.07661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 163.83

PM7_COSMO_Volue_cubic_ang 162.05

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.8783937294504462

OPENEYE_Name (3~{R})-3-amino-4-sulfanyl-butanoic acid

SMILES C(=O)(CC(CS)N)O

Canonical_SMILES N[C@@H](CS)CC(=O)O

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

InChI_3D 1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/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:s1;;s2s3;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;-1.75,-3.8971,0;

Duplicates DB02780_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p0.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	UGPZHAXXEJECMI-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	2
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	-3.29
logP	0.4185
PSA	102.12
MR	33.7502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.28412
PM7_Total_Energy_ev	-1566.94991
PM7_Electronic_Energy_ev	-6762.26754
PM7_Dipole_Debye	3.07661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	163.83
PM7_COSMO_Volue_cubic_ang	162.05
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.8783937294504462
OPENEYE_Name	(3~{R})-3-amino-4-sulfanyl-butanoic acid
SMILES	C(=O)(CC(CS)N)O
Canonical_SMILES	N[C@@H](CS)CC(=O)O
InChI	1/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/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:s1;;s2s3;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;-1.75,-3.8971,0;
Duplicates	DB02780_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p0.sdf