CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08287_p0 (7863)

Formula C₁₇H₂₆N₂O₄S

MW 354.46

InChIKey QTGNVZPFJQOWFL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 3.5222

PSA 106.87

MR 92.8861

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.57893

PM7_Total_Energy_ev -4169.83713

PM7_Electronic_Energy_ev -32882.44799

PM7_Dipole_Debye 5.48096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 373.37

PM7_COSMO_Volue_cubic_ang 428.04

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.512764965546942

OPENEYE_Name (1~{R},2~{R})-~{N}-(2-aminoethyl)-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexanecarboxamide

SMILES c1cc(ccc1OC)S(=O)(=O)CC2CCCCC2C(=O)NCCN

Canonical_SMILES NCCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(cc1)OC

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)/f/h19H

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)/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:50cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.857,5.8416,0;-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;4.458,5.3569,0;3.589,5.8518,0;5.327,4.862,0;2.7201,6.3467,0;1.8629,4.8416,0;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;.6562,7.0919,0;.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;4.7054,5.7914,0;4.2106,4.9224,0;3.3416,5.4173,0;3.8365,6.2863,0;5.7585,5.1146,0;5.3299,4.362,0;2.7171,6.8467,0;

Duplicates DB08287_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p0.sdf

Formula	C₁₇H₂₆N₂O₄S
MW	354.46
InChIKey	QTGNVZPFJQOWFL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	3.5222
PSA	106.87
MR	92.8861
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.57893
PM7_Total_Energy_ev	-4169.83713
PM7_Electronic_Energy_ev	-32882.44799
PM7_Dipole_Debye	5.48096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	373.37
PM7_COSMO_Volue_cubic_ang	428.04
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.512764965546942
OPENEYE_Name	(1~{R},2~{R})-~{N}-(2-aminoethyl)-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexanecarboxamide
SMILES	c1cc(ccc1OC)S(=O)(=O)CC2CCCCC2C(=O)NCCN
Canonical_SMILES	NCCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(cc1)OC
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)/f/h19H
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)/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:50cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.857,5.8416,0;-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;4.458,5.3569,0;3.589,5.8518,0;5.327,4.862,0;2.7201,6.3467,0;1.8629,4.8416,0;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;.6562,7.0919,0;.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;4.7054,5.7914,0;4.2106,4.9224,0;3.3416,5.4173,0;3.8365,6.2863,0;5.7585,5.1146,0;5.3299,4.362,0;2.7171,6.8467,0;
Duplicates	DB08287_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08287_p0.sdf