CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06943 (6273)

Formula C₁₄H₁₇NO₃S₂

MW 311.41

InChIKey BLIQFUCBRCDFAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8002

PSA 93.79

MR 85.658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.24532

PM7_Total_Energy_ev -3372.76558

PM7_Electronic_Energy_ev -23008.71119

PM7_Dipole_Debye 8.38847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 323.78

PM7_COSMO_Volue_cubic_ang 358.67

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.5756150432142024

OPENEYE_Name (1~{S},3~{S})-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol

SMILES C(#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S)C

Canonical_SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](C1)S

InChI 1/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3

InChI_3D 1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,9,10,14,11,7,12,8,15,16,17,18,19,20/E:(4,5)(6,7)(16,17)/CRV:20.6/rA:37cCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;s9;;s9s11;s1;s2;s10s11;;;s7s14;s12;s8s15d16d17;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s19;/rC:-2.1072,8.049,0;-1.2404,7.5503,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.974,8.5477,0;-.3736,7.0517,0;.5008,1.5426,0;1.4993,2.5441,0;-.5007,2.5411,0;.4931,6.553,0;2.7127,-.3666,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-3.2234,8.1143,0;-2.7247,8.9811,0;-3.4074,8.797,0;-.1243,7.4851,0;-.623,6.6183,0;2.8664,-.8424,0;

Duplicates DB06943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06943.sdf

Formula	C₁₄H₁₇NO₃S₂
MW	311.41
InChIKey	BLIQFUCBRCDFAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8002
PSA	93.79
MR	85.658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.24532
PM7_Total_Energy_ev	-3372.76558
PM7_Electronic_Energy_ev	-23008.71119
PM7_Dipole_Debye	8.38847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	323.78
PM7_COSMO_Volue_cubic_ang	358.67
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.5756150432142024
OPENEYE_Name	(1~{S},3~{S})-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol
SMILES	C(#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S)C
Canonical_SMILES	CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](C1)S
InChI	1/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3
InChI_3D	1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,9,10,14,11,7,12,8,15,16,17,18,19,20/E:(4,5)(6,7)(16,17)/CRV:20.6/rA:37cCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;s9;;s9s11;s1;s2;s10s11;;;s7s14;s12;s8s15d16d17;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s19;/rC:-2.1072,8.049,0;-1.2404,7.5503,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.974,8.5477,0;-.3736,7.0517,0;.5008,1.5426,0;1.4993,2.5441,0;-.5007,2.5411,0;.4931,6.553,0;2.7127,-.3666,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-3.2234,8.1143,0;-2.7247,8.9811,0;-3.4074,8.797,0;-.1243,7.4851,0;-.623,6.6183,0;2.8664,-.8424,0;
Duplicates	DB06943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06943.sdf