CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04798_t1 (5129)

Formula C₁₀H₁₆N₂O₃S

MW 244.31

InChIKey FHWOAQCPEFTDOQ-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -0.0285

PSA 126.04

MR 64.5266

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.83449

PM7_Total_Energy_ev -2879.34462

PM7_Electronic_Energy_ev -18625.94728

PM7_Dipole_Debye 11.77323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 247.88

PM7_COSMO_Volue_cubic_ang 284.89

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 3.8768610068373777

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5-~{tert}-butyl-3-oxo-isothiazol-4-yl)propanoate

SMILES c1(c(s[nH]c1=O)C(C)(C)C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1c(s[nH]c1=O)C(C)(C)C

InChI 1/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/f/h11-12H

InChI_3D 1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,10,12,11,13,14,15,16/E:(1,2,3)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCNN+OOO-SHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;s4s8;s2s5s6s7;s3;s9;d3;d4;s4;s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s12;s12;/rC:;-.3065,.9518,0;1.0015,0,0;-.8111,-2.8115,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.0305,-1.4144,0;-1.6193,-2.2227,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2082,-3.0309,0;1.5883,-.8097,0;.103,-2.406,0;-.9169,-3.8059,0;.5008,1.5426,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.4346,-1.12,0;-.6264,-1.7089,0;-2.0235,-1.9283,0;1.789,1.1056,0;-2.6123,-2.7365,0;-1.8041,-3.3253,0;-2.5026,-3.435,0;

Duplicates DB04798_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04798_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04798_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04798_t1.sdf

Formula	C₁₀H₁₆N₂O₃S
MW	244.31
InChIKey	FHWOAQCPEFTDOQ-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-0.0285
PSA	126.04
MR	64.5266
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.83449
PM7_Total_Energy_ev	-2879.34462
PM7_Electronic_Energy_ev	-18625.94728
PM7_Dipole_Debye	11.77323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	247.88
PM7_COSMO_Volue_cubic_ang	284.89
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	3.8768610068373777
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5-~{tert}-butyl-3-oxo-isothiazol-4-yl)propanoate
SMILES	c1(c(s[nH]c1=O)C(C)(C)C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1c(s[nH]c1=O)C(C)(C)C
InChI	1/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/f/h11-12H
InChI_3D	1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,10,12,11,13,14,15,16/E:(1,2,3)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCNN+OOO-SHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;s4s8;s2s5s6s7;s3;s9;d3;d4;s4;s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s12;s12;/rC:;-.3065,.9518,0;1.0015,0,0;-.8111,-2.8115,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.0305,-1.4144,0;-1.6193,-2.2227,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2082,-3.0309,0;1.5883,-.8097,0;.103,-2.406,0;-.9169,-3.8059,0;.5008,1.5426,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.4346,-1.12,0;-.6264,-1.7089,0;-2.0235,-1.9283,0;1.789,1.1056,0;-2.6123,-2.7365,0;-1.8041,-3.3253,0;-2.5026,-3.435,0;
Duplicates	DB04798_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04798_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04798_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04798_t1.sdf