CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194255_s0 (107525)

Formula C₁₆H₁₈N₂O₅S₃

MW 414.51

InChIKey VSTNILKGXGXUBP-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 4.4092

PSA 154.41

MR 100.99

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.20004

PM7_Total_Energy_ev -4586.98205

PM7_Electronic_Energy_ev -37605.88162

PM7_Dipole_Debye 10.23157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 338.76

PM7_COSMO_Volue_cubic_ang 447.01

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.214053643484453

OPENEYE_Name 4-(benzenesulfonyl)-~{N}-[(3~{S})-2-oxoazepan-3-yl]thiophene-2-sulfonamide

SMILES c1ccc(cc1)S(=O)(=O)c2cc(sc2)S(=O)(=O)NC3C(=O)NCCCC3

Canonical_SMILES O=C1NCCCC[C@@H]1NS(=O)(=O)c1scc(c1)S(=O)(=O)c1ccccc1

InChI 1/C16H18N2O5S3/c19-16-14(8-4-5-9-17-16)18-26(22,23)15-10-13(11-24-15)25(20,21)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,18H,4-5,8-9H2,(H,17,19)/f/h17H

InChI_3D 1S/C16H18N2O5S3/c19-16-14(8-4-5-9-17-16)18-26(22,23)15-10-13(11-24-15)25(20,21)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,18H,4-5,8-9H2,(H,17,19)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,12,13,4,5,14,15,6,7,8,9,16,10,11,17,18,19,20,21,22,23,24,25,26/E:(2,3)(6,7)(20,21)(22,23)/F:m/E:m/CRV:25.6,26.6/rA:44cCCCCCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;;s12;s12;s13;s11s14;s11s15;s16;d11;;;;;s7s10;s8s9d20d21;s10s18d22d23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:-9.8784,-2.3062,0;-9.0418,-2.8542,0;-9.8279,-1.3074,0;-8.1457,-2.3988,0;-8.9317,-.852,0;-5.4118,-.946,0;-6.1466,.4999,0;-8.0861,-1.3954,0;-6.3031,-.4893,0;-4.705,-.2387,0;-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-6.7416,-1.8339,0;-7.6476,-.0509,0;-3.8768,-1.3851,0;-3.5586,.5894,0;-5.154,.6552,0;-7.1946,-.9424,0;-3.7177,-.3978,0;-10.3241,-2.5327,0;-9.0693,-3.3534,0;-10.2473,-1.0352,0;-7.7275,-2.6728,0;-8.9065,-.3527,0;-5.3341,-1.44,0;-6.4998,.8538,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-.4781,2.7012,0;-2.5525,-1.0242,0;

Duplicates ChEBI194255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194255_s0.sdf

Formula	C₁₆H₁₈N₂O₅S₃
MW	414.51
InChIKey	VSTNILKGXGXUBP-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	4.4092
PSA	154.41
MR	100.99
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.20004
PM7_Total_Energy_ev	-4586.98205
PM7_Electronic_Energy_ev	-37605.88162
PM7_Dipole_Debye	10.23157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	338.76
PM7_COSMO_Volue_cubic_ang	447.01
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.214053643484453
OPENEYE_Name	4-(benzenesulfonyl)-~{N}-[(3~{S})-2-oxoazepan-3-yl]thiophene-2-sulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)c2cc(sc2)S(=O)(=O)NC3C(=O)NCCCC3
Canonical_SMILES	O=C1NCCCC[C@@H]1NS(=O)(=O)c1scc(c1)S(=O)(=O)c1ccccc1
InChI	1/C16H18N2O5S3/c19-16-14(8-4-5-9-17-16)18-26(22,23)15-10-13(11-24-15)25(20,21)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,18H,4-5,8-9H2,(H,17,19)/f/h17H
InChI_3D	1S/C16H18N2O5S3/c19-16-14(8-4-5-9-17-16)18-26(22,23)15-10-13(11-24-15)25(20,21)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,18H,4-5,8-9H2,(H,17,19)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,12,13,4,5,14,15,6,7,8,9,16,10,11,17,18,19,20,21,22,23,24,25,26/E:(2,3)(6,7)(20,21)(22,23)/F:m/E:m/CRV:25.6,26.6/rA:44cCCCCCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;;s12;s12;s13;s11s14;s11s15;s16;d11;;;;;s7s10;s8s9d20d21;s10s18d22d23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:-9.8784,-2.3062,0;-9.0418,-2.8542,0;-9.8279,-1.3074,0;-8.1457,-2.3988,0;-8.9317,-.852,0;-5.4118,-.946,0;-6.1466,.4999,0;-8.0861,-1.3954,0;-6.3031,-.4893,0;-4.705,-.2387,0;-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-6.7416,-1.8339,0;-7.6476,-.0509,0;-3.8768,-1.3851,0;-3.5586,.5894,0;-5.154,.6552,0;-7.1946,-.9424,0;-3.7177,-.3978,0;-10.3241,-2.5327,0;-9.0693,-3.3534,0;-10.2473,-1.0352,0;-7.7275,-2.6728,0;-8.9065,-.3527,0;-5.3341,-1.44,0;-6.4998,.8538,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-.4781,2.7012,0;-2.5525,-1.0242,0;
Duplicates	ChEBI194255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194255_s0.sdf