CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11726_p7 (9431)

Formula C₁₆H₁₈ClN₂OS

MW 321.84

InChIKey SSRDSYXGYPJKRR-LFSHEXHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.9217

PSA 61.78

MR 92.2189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.04

PM7_Total_Energy_ev -3313.16579

PM7_Electronic_Energy_ev -24321.85751

PM7_Dipole_Debye 18.20841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.996

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 320.08

PM7_COSMO_Volue_cubic_ang 366.61

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 10.996

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -7.334

PM7_Electronigativity_ev 7.334

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 7.344013653741125

OPENEYE_Name 7-chloro-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]benzothiophene-2-carboxamide

SMILES c1cc2cc(sc2c(c1)Cl)C(=O)NC3C[NH+]4CCC3CC4

Canonical_SMILES O=C(c1cc2c(s1)c(Cl)ccc2)N[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/p+1/fC16H18ClN2OS/h18-19H/q+1

InChI_3D 1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/p+1/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,10,11,12,13,4,14,15,5,7,16,8,6,9,21,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCN+NOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;;;s10;s11;;s10s11;s14s15;s12s13s14;s9s16;d9;s6s8;s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s17;/rC:7.1328,-.1835,0;6.3638,-.8237,0;6.959,.8072,0;4.5335,-.9566,0;5.4231,-.4845,0;5.2491,.5073,0;6.0163,1.1576,0;3.8096,-.2563,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;2.4817,-1.3684,0;4.252,.6483,0;5.8436,2.1426,0;7.6022,-.3556,0;6.4505,-1.3162,0;7.3433,1.1271,0;4.4635,-1.4517,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;2.3541,.8073,0;-.7521,2.6473,0;

Duplicates DB11726_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11726_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11726_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11726_p7.sdf

Formula	C₁₆H₁₈ClN₂OS
MW	321.84
InChIKey	SSRDSYXGYPJKRR-LFSHEXHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.9217
PSA	61.78
MR	92.2189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.04
PM7_Total_Energy_ev	-3313.16579
PM7_Electronic_Energy_ev	-24321.85751
PM7_Dipole_Debye	18.20841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.996
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	320.08
PM7_COSMO_Volue_cubic_ang	366.61
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	10.996
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-7.334
PM7_Electronigativity_ev	7.334
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	7.344013653741125
OPENEYE_Name	7-chloro-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]benzothiophene-2-carboxamide
SMILES	c1cc2cc(sc2c(c1)Cl)C(=O)NC3C[NH+]4CCC3CC4
Canonical_SMILES	O=C(c1cc2c(s1)c(Cl)ccc2)N[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/p+1/fC16H18ClN2OS/h18-19H/q+1
InChI_3D	1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/p+1/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,10,11,12,13,4,14,15,5,7,16,8,6,9,21,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCN+NOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;;;s10;s11;;s10s11;s14s15;s12s13s14;s9s16;d9;s6s8;s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s17;/rC:7.1328,-.1835,0;6.3638,-.8237,0;6.959,.8072,0;4.5335,-.9566,0;5.4231,-.4845,0;5.2491,.5073,0;6.0163,1.1576,0;3.8096,-.2563,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;2.4817,-1.3684,0;4.252,.6483,0;5.8436,2.1426,0;7.6022,-.3556,0;6.4505,-1.3162,0;7.3433,1.1271,0;4.4635,-1.4517,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;2.3541,.8073,0;-.7521,2.6473,0;
Duplicates	DB11726_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11726_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11726_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11726_p7.sdf