CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13753_s0_p7 (11536)

Formula C₂₀H₃₂NO₂S

MW 350.54

InChIKey MMNICIJVQJJHHF-WCUANLJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.9833

PSA 58.98

MR 106.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.49308

PM7_Total_Energy_ev -3836.29477

PM7_Electronic_Energy_ev -32323.97593

PM7_Dipole_Debye 18.51151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.985

PM7_LUMO_Energy_ev -3.821

PM7_COSMO_Area_square_ang 391.85

PM7_COSMO_Volue_cubic_ang 459.01

PM7_Electron_Affinity_ev 3.821

PM7_Ionization_Energy_ev 10.985

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.403

PM7_Electronigativity_ev 7.403

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.649973338916806

OPENEYE_Name 2-(azepan-1-ium-1-yl)ethyl (2~{R})-2-cyclohexyl-2-(3-thienyl)acetate

SMILES c1cscc1C(C(=O)OCC[NH+]2CCCCCC2)C3CCCCC3

Canonical_SMILES O=C([C@@H](c1ccsc1)C1CCCCC1)OCC[NH+]1CCCCCC1

InChI 1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1/fC20H32NO2S/h21H/q+1

InChI_3D 1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:7,8,6,9,10,11,12,13,14,1,15,16,18,19,2,3,17,4,20,5,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;;s18;s4s5s17;s15s16s18;d5;s5s19;s2s3;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s21;/rC:-2.037,7.882,0;-1.0961,8.2205,0;-1.0413,6.6017,0;-2.0031,6.8811,0;-2.7707,5.0174,0;-6.7749,4.8113,0;;1.0058,-.0072,0;-6.2438,5.6587,0;-6.3118,3.925,0;-.6197,.7929,0;1.6419,.7688,0;-5.2394,5.6193,0;-5.3073,3.8857,0;-.3849,1.7722,0;1.4246,1.748,0;-4.7661,4.7326,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.3846,5.8068,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-.4783,7.4337,0;-2.4508,8.1626,0;-.9579,8.7011,0;-.8715,6.1314,0;-7.1705,4.5056,0;-7.1454,5.1471,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-6.707,5.8471,0;-6.1383,6.1474,0;-6.2448,3.4295,0;-6.7883,3.7735,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-5.3079,6.1146,0;-4.7638,5.7737,0;-4.8453,3.6946,0;-5.4143,3.3972,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3966,4.3957,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-3.6915,6.2016,0;.8379,2.5814,0;

Duplicates DB13753_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p7.sdf

Formula	C₂₀H₃₂NO₂S
MW	350.54
InChIKey	MMNICIJVQJJHHF-WCUANLJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.9833
PSA	58.98
MR	106.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.49308
PM7_Total_Energy_ev	-3836.29477
PM7_Electronic_Energy_ev	-32323.97593
PM7_Dipole_Debye	18.51151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.985
PM7_LUMO_Energy_ev	-3.821
PM7_COSMO_Area_square_ang	391.85
PM7_COSMO_Volue_cubic_ang	459.01
PM7_Electron_Affinity_ev	3.821
PM7_Ionization_Energy_ev	10.985
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.403
PM7_Electronigativity_ev	7.403
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.649973338916806
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl (2~{R})-2-cyclohexyl-2-(3-thienyl)acetate
SMILES	c1cscc1C(C(=O)OCC[NH+]2CCCCCC2)C3CCCCC3
Canonical_SMILES	O=C([C@@H](c1ccsc1)C1CCCCC1)OCC[NH+]1CCCCCC1
InChI	1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1/fC20H32NO2S/h21H/q+1
InChI_3D	1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:7,8,6,9,10,11,12,13,14,1,15,16,18,19,2,3,17,4,20,5,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;;s18;s4s5s17;s15s16s18;d5;s5s19;s2s3;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s21;/rC:-2.037,7.882,0;-1.0961,8.2205,0;-1.0413,6.6017,0;-2.0031,6.8811,0;-2.7707,5.0174,0;-6.7749,4.8113,0;;1.0058,-.0072,0;-6.2438,5.6587,0;-6.3118,3.925,0;-.6197,.7929,0;1.6419,.7688,0;-5.2394,5.6193,0;-5.3073,3.8857,0;-.3849,1.7722,0;1.4246,1.748,0;-4.7661,4.7326,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.3846,5.8068,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-.4783,7.4337,0;-2.4508,8.1626,0;-.9579,8.7011,0;-.8715,6.1314,0;-7.1705,4.5056,0;-7.1454,5.1471,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-6.707,5.8471,0;-6.1383,6.1474,0;-6.2448,3.4295,0;-6.7883,3.7735,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-5.3079,6.1146,0;-4.7638,5.7737,0;-4.8453,3.6946,0;-5.4143,3.3972,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3966,4.3957,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-3.6915,6.2016,0;.8379,2.5814,0;
Duplicates	DB13753_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p7.sdf