CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07697 (7175)

Formula C₁₉H₂₂N₂O₇S₂

MW 454.51

InChIKey HMGDKYUJSFVHIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 3.199

PSA 119.21

MR 115.442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.2246

PM7_Total_Energy_ev -5422.15739

PM7_Electronic_Energy_ev -44413.25209

PM7_Dipole_Debye 0.96364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 409.22

PM7_COSMO_Volue_cubic_ang 481.52

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.809674303245785

OPENEYE_Name 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonyl-piperazine

SMILES c1cc(cc2c1OCCO2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2

InChI 1/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3

InChI_3D 1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3

AuxInfo 1/0/N:19,2,3,5,6,4,1,13,14,15,16,17,18,7,10,11,12,8,9,20,21,22,23,24,25,28,26,27,29,30/E:(2,3)(4,5)(8,9)(10,11)(22,23)(24,25)/CRV:29.6,30.6/rA:52nCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s5d6;s4d7;;;s13;s14;;s17;;s13s14;s15s16;;;;;s8s17;s9s18;s10s19;s11s20d22d23;s12s21d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-.0072,5.0222,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0028,4.0167,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7332,4.0141,0;.8672,5.5187,0;1.7381,5.0157,0;.8674,-4.508,0;.8674,-2.4976,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7363,7.0235,0;2.6072,6.5205,0;.0014,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,2.5126,0;-.1326,2.5126,0;.8625,6.5215,0;2.6042,5.5156,0;.8674,-5.508,0;.8674,-1.4976,0;.8674,2.5126,0;-.4399,5.2728,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4355,3.766,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.1657,3.7633,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4155,7.407,0;2.058,7.4062,0;2.7787,6.9902,0;3.0994,6.4327,0;-.2486,-5.575,0;.2514,-6.441,0;-.4316,-6.258,0;

Duplicates DB07697

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07697.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07697.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07697.sdf

Formula	C₁₉H₂₂N₂O₇S₂
MW	454.51
InChIKey	HMGDKYUJSFVHIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	3.199
PSA	119.21
MR	115.442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.2246
PM7_Total_Energy_ev	-5422.15739
PM7_Electronic_Energy_ev	-44413.25209
PM7_Dipole_Debye	0.96364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	409.22
PM7_COSMO_Volue_cubic_ang	481.52
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.809674303245785
OPENEYE_Name	1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonyl-piperazine
SMILES	c1cc(cc2c1OCCO2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChI	1/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChI_3D	1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
AuxInfo	1/0/N:19,2,3,5,6,4,1,13,14,15,16,17,18,7,10,11,12,8,9,20,21,22,23,24,25,28,26,27,29,30/E:(2,3)(4,5)(8,9)(10,11)(22,23)(24,25)/CRV:29.6,30.6/rA:52nCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s5d6;s4d7;;;s13;s14;;s17;;s13s14;s15s16;;;;;s8s17;s9s18;s10s19;s11s20d22d23;s12s21d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-.0072,5.0222,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0028,4.0167,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7332,4.0141,0;.8672,5.5187,0;1.7381,5.0157,0;.8674,-4.508,0;.8674,-2.4976,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7363,7.0235,0;2.6072,6.5205,0;.0014,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,2.5126,0;-.1326,2.5126,0;.8625,6.5215,0;2.6042,5.5156,0;.8674,-5.508,0;.8674,-1.4976,0;.8674,2.5126,0;-.4399,5.2728,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4355,3.766,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.1657,3.7633,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4155,7.407,0;2.058,7.4062,0;2.7787,6.9902,0;3.0994,6.4327,0;-.2486,-5.575,0;.2514,-6.441,0;-.4316,-6.258,0;
Duplicates	DB07697
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07697.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07697.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07697.sdf