CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06954 (6286)

Formula C₁₆H₂₁NO₅S₂

MW 371.47

InChIKey BIASYWBGUYOWJR-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 5.6195

PSA 120.29

MR 92.4044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.27911

PM7_Total_Energy_ev -4264.29571

PM7_Electronic_Energy_ev -32032.55763

PM7_Dipole_Debye 5.50231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 355.9

PM7_COSMO_Volue_cubic_ang 408.67

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.4558245112064854

OPENEYE_Name [2-(cycloheptylmethyl)-1,1-dioxo-benzothiophen-6-yl] sulfamate

SMILES c1cc(cc2c1C=C(S2(=O)=O)CC3CCCCCC3)OS(=O)(=O)N

Canonical_SMILES NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC1CCCCCC1

InChI 1/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)/f/h17H2

InChI_3D 1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,16,7,3,15,4,5,8,6,17,18,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(18,19)(20,21)/F:m/E:m/CRV:23.6,24.6/rA:45nCCCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;s9;s10;s11;s12;s13s14;s8s15;;;;;;s5;s6s8d18d19;s17d20d21s22;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;8.0721,-.4741,0;7.4471,-1.2548,0;7.8475,.5075,0;6.4401,-1.2561,0;6.9402,.9427,0;5.8105,-.4753,0;6.0358,.5025,0;4.2858,.5024,0;-3.2472,.8712,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.8852,2.2383,0;-1.8801,.5092,0;-1.5181,1.8763,0;2.6938,1.3169,0;-2.3827,1.3738,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;8.5227,-.2574,0;8.3834,-.8654,0;7.8974,-1.4721,0;7.3359,-1.7423,0;7.9582,.9951,0;8.3475,.508,0;6.5527,-1.7433,0;5.9905,-1.4749,0;6.6271,1.3326,0;7.2509,1.3344,0;5.4999,-.8671,0;5.36,-.2586,0;5.9235,.9897,0;4.2858,1.0024,0;4.2858,.0024,0;-3.2457,.3712,0;-3.681,1.1199,0;

Duplicates DB06954

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06954.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06954.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06954.sdf

Formula	C₁₆H₂₁NO₅S₂
MW	371.47
InChIKey	BIASYWBGUYOWJR-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	5.6195
PSA	120.29
MR	92.4044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.27911
PM7_Total_Energy_ev	-4264.29571
PM7_Electronic_Energy_ev	-32032.55763
PM7_Dipole_Debye	5.50231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	355.9
PM7_COSMO_Volue_cubic_ang	408.67
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.4558245112064854
OPENEYE_Name	[2-(cycloheptylmethyl)-1,1-dioxo-benzothiophen-6-yl] sulfamate
SMILES	c1cc(cc2c1C=C(S2(=O)=O)CC3CCCCCC3)OS(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC1CCCCCC1
InChI	1/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)/f/h17H2
InChI_3D	1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,16,7,3,15,4,5,8,6,17,18,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(18,19)(20,21)/F:m/E:m/CRV:23.6,24.6/rA:45nCCCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;s9;s10;s11;s12;s13s14;s8s15;;;;;;s5;s6s8d18d19;s17d20d21s22;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;8.0721,-.4741,0;7.4471,-1.2548,0;7.8475,.5075,0;6.4401,-1.2561,0;6.9402,.9427,0;5.8105,-.4753,0;6.0358,.5025,0;4.2858,.5024,0;-3.2472,.8712,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.8852,2.2383,0;-1.8801,.5092,0;-1.5181,1.8763,0;2.6938,1.3169,0;-2.3827,1.3738,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;8.5227,-.2574,0;8.3834,-.8654,0;7.8974,-1.4721,0;7.3359,-1.7423,0;7.9582,.9951,0;8.3475,.508,0;6.5527,-1.7433,0;5.9905,-1.4749,0;6.6271,1.3326,0;7.2509,1.3344,0;5.4999,-.8671,0;5.36,-.2586,0;5.9235,.9897,0;4.2858,1.0024,0;4.2858,.0024,0;-3.2457,.3712,0;-3.681,1.1199,0;
Duplicates	DB06954
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06954.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06954.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06954.sdf