CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13753_s0_p0 (11535)

Formula C₂₀H₃₁NO₂S

MW 349.53

InChIKey MMNICIJVQJJHHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.7691

PSA 57.78

MR 105.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.30837

PM7_Total_Energy_ev -3828.91385

PM7_Electronic_Energy_ev -31839.74888

PM7_Dipole_Debye 2.99453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 393.66

PM7_COSMO_Volue_cubic_ang 453.1

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.4766120295779728

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

SMILES c1cscc1C(C(=O)OCCN2CCCCCC2)C3CCCCC3

Canonical_SMILES O=C([C@@H](c1ccsc1)C1CCCCC1)OCCN1CCCCCC1

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

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/t19-/m1/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.0556,7.4873,0;3.0024,7.1659,0;2.0366,5.8655,0;1.4584,6.6833,0;-.3032,5.7039,0;-3.5636,8.0375,0;;1.0058,-.0072,0;-2.6202,8.3694,0;-3.7535,7.0557,0;-.6197,.7929,0;1.6419,.7688,0;-1.8591,7.7128,0;-2.9924,6.3991,0;-.3849,1.7722,0;1.4246,1.748,0;-2.0413,6.7243,0;.5335,3.1939,0;.5452,4.1939,0;-.2915,6.7038,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;2.9954,6.1655,0;1.9067,7.9647,0;3.4099,7.4557,0;1.8765,5.3919,0;-4.0635,8.0449,0;-3.6441,8.531,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-2.8651,8.8053,0;-2.2331,8.6859,0;-4.0098,6.6264,0;-4.2206,7.234,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-1.604,8.1429,0;-1.3909,7.5372,0;-2.7501,5.9618,0;-3.3804,6.0838,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.9622,6.2306,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;-.2856,7.2038,0;

Duplicates DB13753_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p0.sdf

Formula	C₂₀H₃₁NO₂S
MW	349.53
InChIKey	MMNICIJVQJJHHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.7691
PSA	57.78
MR	105.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.30837
PM7_Total_Energy_ev	-3828.91385
PM7_Electronic_Energy_ev	-31839.74888
PM7_Dipole_Debye	2.99453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	393.66
PM7_COSMO_Volue_cubic_ang	453.1
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.4766120295779728
OPENEYE_Name	2-(azepan-1-yl)ethyl (2~{R})-2-cyclohexyl-2-(3-thienyl)acetate
SMILES	c1cscc1C(C(=O)OCCN2CCCCCC2)C3CCCCC3
Canonical_SMILES	O=C([C@@H](c1ccsc1)C1CCCCC1)OCCN1CCCCCC1
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
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/t19-/m1/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.0556,7.4873,0;3.0024,7.1659,0;2.0366,5.8655,0;1.4584,6.6833,0;-.3032,5.7039,0;-3.5636,8.0375,0;;1.0058,-.0072,0;-2.6202,8.3694,0;-3.7535,7.0557,0;-.6197,.7929,0;1.6419,.7688,0;-1.8591,7.7128,0;-2.9924,6.3991,0;-.3849,1.7722,0;1.4246,1.748,0;-2.0413,6.7243,0;.5335,3.1939,0;.5452,4.1939,0;-.2915,6.7038,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;2.9954,6.1655,0;1.9067,7.9647,0;3.4099,7.4557,0;1.8765,5.3919,0;-4.0635,8.0449,0;-3.6441,8.531,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-2.8651,8.8053,0;-2.2331,8.6859,0;-4.0098,6.6264,0;-4.2206,7.234,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-1.604,8.1429,0;-1.3909,7.5372,0;-2.7501,5.9618,0;-3.3804,6.0838,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.9622,6.2306,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;-.2856,7.2038,0;
Duplicates	DB13753_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13753_s0_p0.sdf