CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08287_p7 (7864)

Formula C₁₇H₂₇N₂O₄S

MW 355.47

InChIKey QTGNVZPFJQOWFL-IUPLERNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.1051

PSA 108.49

MR 94.1438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.45944

PM7_Total_Energy_ev -4177.88532

PM7_Electronic_Energy_ev -34372.32216

PM7_Dipole_Debye 9.49822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.805

PM7_LUMO_Energy_ev -2.687

PM7_COSMO_Area_square_ang 354.54

PM7_COSMO_Volue_cubic_ang 416.97

PM7_Electron_Affinity_ev 2.687

PM7_Ionization_Energy_ev 11.805

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -7.246

PM7_Electronigativity_ev 7.246

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 5.758336915990348

OPENEYE_Name 2-[[(1~{R},2~{R})-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexanecarbonyl]amino]ethylammonium

SMILES c1cc(ccc1OC)S(=O)(=O)CC2CCCCC2C(=O)NCC[NH3+]

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)C[C@@H]1CCCC[C@H]1C(=O)NCC[NH3+]

InChI 1/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/p+1/fC17H27N2O4S/h18-19H/q+1

InChI_3D 1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/p+1/t13-,16+/m0/s1

AuxInfo 1/1/N:14,9,8,11,10,1,2,3,4,16,17,15,13,5,6,12,7,18,19,20,21,22,23,24/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:51cCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s7s10;s11s12;;s13;;s16;s16;s7s17;d7;;;s5s14;s6s15d21d22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.4559,8.0526,0;1.2953,7.2979,0;1.6382,6.3585,0;.3113,7.4764,0;.9906,5.5898,0;-.3363,6.7076,0;0,5.7604,0;.866,-1.5,0;0,4.0104,0;-3.721,9.42,0;-3.0812,8.6514,0;-4.3607,10.1885,0;-2.4414,7.8828,0;-1.1102,8.9909,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.7979,0;1.7878,7.3842,0;2.0712,6.6085,0;1.9592,5.9752,0;-.121,7.7276,0;.4841,7.9455,0;1.4236,5.3398,0;.8205,5.1196,0;-.7708,6.4602,0;-.4927,5.6755,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.5,4.0104,0;-.5,4.0104,0;-4.1052,9.1001,0;-3.3367,9.7398,0;-2.6969,8.9713,0;-3.4655,8.3315,0;-4.745,9.8686,0;-3.9764,10.5084,0;-2.6143,7.4137,0;-4.6806,10.5728,0;

Duplicates DB08287_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p7.sdf

Formula	C₁₇H₂₇N₂O₄S
MW	355.47
InChIKey	QTGNVZPFJQOWFL-IUPLERNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.1051
PSA	108.49
MR	94.1438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.45944
PM7_Total_Energy_ev	-4177.88532
PM7_Electronic_Energy_ev	-34372.32216
PM7_Dipole_Debye	9.49822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.805
PM7_LUMO_Energy_ev	-2.687
PM7_COSMO_Area_square_ang	354.54
PM7_COSMO_Volue_cubic_ang	416.97
PM7_Electron_Affinity_ev	2.687
PM7_Ionization_Energy_ev	11.805
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-7.246
PM7_Electronigativity_ev	7.246
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	5.758336915990348
OPENEYE_Name	2-[[(1~{R},2~{R})-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexanecarbonyl]amino]ethylammonium
SMILES	c1cc(ccc1OC)S(=O)(=O)CC2CCCCC2C(=O)NCC[NH3+]
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)C[C@@H]1CCCC[C@H]1C(=O)NCC[NH3+]
InChI	1/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/p+1/fC17H27N2O4S/h18-19H/q+1
InChI_3D	1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/p+1/t13-,16+/m0/s1
AuxInfo	1/1/N:14,9,8,11,10,1,2,3,4,16,17,15,13,5,6,12,7,18,19,20,21,22,23,24/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:51cCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s7s10;s11s12;;s13;;s16;s16;s7s17;d7;;;s5s14;s6s15d21d22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.4559,8.0526,0;1.2953,7.2979,0;1.6382,6.3585,0;.3113,7.4764,0;.9906,5.5898,0;-.3363,6.7076,0;0,5.7604,0;.866,-1.5,0;0,4.0104,0;-3.721,9.42,0;-3.0812,8.6514,0;-4.3607,10.1885,0;-2.4414,7.8828,0;-1.1102,8.9909,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.7979,0;1.7878,7.3842,0;2.0712,6.6085,0;1.9592,5.9752,0;-.121,7.7276,0;.4841,7.9455,0;1.4236,5.3398,0;.8205,5.1196,0;-.7708,6.4602,0;-.4927,5.6755,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.5,4.0104,0;-.5,4.0104,0;-4.1052,9.1001,0;-3.3367,9.7398,0;-2.6969,8.9713,0;-3.4655,8.3315,0;-4.745,9.8686,0;-3.9764,10.5084,0;-2.6143,7.4137,0;-4.6806,10.5728,0;
Duplicates	DB08287_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p7.sdf