CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03818 (4107)

Formula C₁₄H₂₀N₂O₃S₂

MW 328.44

InChIKey NWUYDTGYTUQMDG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.6037

PSA 113.66

MR 88.9717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.55931

PM7_Total_Energy_ev -3601.78643

PM7_Electronic_Energy_ev -27277.10905

PM7_Dipole_Debye 6.31939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 315.94

PM7_COSMO_Volue_cubic_ang 378.95

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.626715005035247

OPENEYE_Name (1~{S},2~{R})-1-(p-tolylsulfonyl)-~{N}-(2-sulfanylethyl)pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C)S(=O)(=O)N2CCCC2C(=O)NCCS

Canonical_SMILES SCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C

InChI 1/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1

AuxInfo 1/1/N:12,8,9,1,2,3,4,13,10,14,5,6,11,7,16,15,17,18,19,20,21/E:(4,5)(6,7)(18,19)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s7s9;s5;;s13;s10s11;s7s13;d7;;;s14;s6s15d18d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s20;/rC: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;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4931,6.553,0;4.6336,.4153,0;5.5465,.007,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;1.4993,2.5441,0;-.5007,2.5411,0;6.4593,-.4014,0;.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;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.0069,6.5522,0;.9931,6.5538,0;.4924,7.053,0;4.4295,-.0411,0;4.8378,.8717,0;5.7506,.4634,0;5.3423,-.4495,0;3.6694,1.321,0;6.8643,-.1082,0;

Duplicates DB03818

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03818.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03818.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03818.sdf

Formula	C₁₄H₂₀N₂O₃S₂
MW	328.44
InChIKey	NWUYDTGYTUQMDG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.6037
PSA	113.66
MR	88.9717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.55931
PM7_Total_Energy_ev	-3601.78643
PM7_Electronic_Energy_ev	-27277.10905
PM7_Dipole_Debye	6.31939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	315.94
PM7_COSMO_Volue_cubic_ang	378.95
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.626715005035247
OPENEYE_Name	(1~{S},2~{R})-1-(p-tolylsulfonyl)-~{N}-(2-sulfanylethyl)pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C)S(=O)(=O)N2CCCC2C(=O)NCCS
Canonical_SMILES	SCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C
InChI	1/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
AuxInfo	1/1/N:12,8,9,1,2,3,4,13,10,14,5,6,11,7,16,15,17,18,19,20,21/E:(4,5)(6,7)(18,19)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s7s9;s5;;s13;s10s11;s7s13;d7;;;s14;s6s15d18d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s20;/rC: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;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4931,6.553,0;4.6336,.4153,0;5.5465,.007,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;1.4993,2.5441,0;-.5007,2.5411,0;6.4593,-.4014,0;.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;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.0069,6.5522,0;.9931,6.5538,0;.4924,7.053,0;4.4295,-.0411,0;4.8378,.8717,0;5.7506,.4634,0;5.3423,-.4495,0;3.6694,1.321,0;6.8643,-.1082,0;
Duplicates	DB03818
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03818.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03818.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03818.sdf