CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111807_m2 (12898)

Formula C₃₆H₆₄N₃O₅S

MW 650.98

InChIKey WSIKVMLZWCEZOK-OOVMZDLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 109

Rotat_Bonds 31

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.36

logP 9.227

PSA 114.12

MR 190.979

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.19166

PM7_Total_Energy_ev -7494.48131

PM7_Electronic_Energy_ev -96713.04509

PM7_Dipole_Debye 13.01191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.896

PM7_LUMO_Energy_ev -4.713

PM7_COSMO_Area_square_ang 600.58

PM7_COSMO_Volue_cubic_ang 895.27

PM7_Electron_Affinity_ev 4.713

PM7_Ionization_Energy_ev 10.896

PM7_Energy_Gap_ev 6.183

PM7_Global_Hardness_ev 3.0915

PM7_Global_Softness_ev 0.3234675723758693

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -0.772875

PM7_Electrophilicity_ev 9.851240538573508

OPENEYE_Name 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl ~{N}-(2,2-dimethylpropanoyl)-~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

SMILES c1cc[n+](c(c1)CN(C(=O)C(C)(C)C)C(=O)OCCSCCOC(=O)NCCCCCCCCCCCCCCCCC)CC

Canonical_SMILES CCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(C(=O)C(C)(C)C)Cc1cccc[n+]1CC

InChI 1/C36H63N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-37-34(41)43-27-29-45-30-28-44-35(42)39(33(40)36(3,4)5)31-32-24-21-23-26-38(32)7-2/h21,23-24,26H,6-20,22,25,27-31H2,1-5H3/p+1/fC36H64N3O5S/h37H/q+1

InChI_3D 1S/C36H63N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-37-34(41)43-27-29-45-30-28-44-35(42)39(33(40)36(3,4)5)31-32-24-21-23-26-38(32)7-2/h21,23-24,26H,6-20,22,25,27-31H2,1-5H3/p+1

AuxInfo 1/5/N:9,10,11,12,13,15,30,16,17,18,19,20,21,22,23,24,25,26,27,28,1,29,2,3,31,4,32,33,34,35,14,5,6,7,8,36,38,37,39,40,41,42,43,44,45/E:(3,4,5)/F:m/E:m/CRV:38+1,41-1/rA:109nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;;;;s5;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;s29;;;s32;s33;s6s11s12s13;d4s5s30;s7s31;s6s8s14;d6;d7;d8;s7s32;s8s33;s34s35;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6054,3.4976,0;8.6484,-3.0203,0;3.467,1.995,0;9.4628,-20.5228,0;-1,3.0104,0;2.9755,4.8625,0;3.9704,3.1275,0;4.3404,4.4925,0;1.735,2.0001,0;9.4657,-19.5228,0;9.4687,-18.5228,0;9.4717,-17.5228,0;9.4746,-16.5228,0;9.4776,-15.5228,0;9.4805,-14.5228,0;9.4835,-13.5228,0;9.4864,-12.5228,0;9.4894,-11.5228,0;9.4923,-10.5228,0;9.4953,-9.5228,0;9.4982,-8.5228,0;9.5012,-7.5228,0;9.5041,-6.5228,0;9.5071,-5.5228,0;0,3.0104,0;9.51,-4.5228,0;7.7868,-1.5177,0;4.3286,.4925,0;6.9223,-1.0152,0;5.1932,-.0101,0;3.4729,3.995,0;0,2.0104,0;9.513,-3.5228,0;2.6025,2.4976,0;1.7409,4.0001,0;7.7809,-3.5177,0;4.3345,2.4925,0;8.6514,-2.0203,0;3.4641,.995,0;6.0577,-.5126,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.9628,-20.5213,0;9.9628,-20.5242,0;9.4613,-21.0228,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2.5417,4.6138,0;2.7268,5.2963,0;3.4092,5.1112,0;4.4041,3.3762,0;3.5366,2.8788,0;4.2191,2.6938,0;4.0917,4.9262,0;4.5892,4.0587,0;4.7742,4.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;9.9657,-19.5242,0;8.9657,-19.5213,0;9.9687,-18.5242,0;8.9687,-18.5213,0;9.9716,-17.5242,0;8.9717,-17.5213,0;9.9746,-16.5243,0;8.9746,-16.5213,0;9.9776,-15.5243,0;8.9776,-15.5213,0;9.9805,-14.5243,0;8.9805,-14.5213,0;9.9835,-13.5243,0;8.9835,-13.5213,0;9.9864,-12.5243,0;8.9864,-12.5213,0;9.9894,-11.5243,0;8.9894,-11.5213,0;9.9923,-10.5243,0;8.9923,-10.5213,0;9.9953,-9.5243,0;8.9953,-9.5213,0;9.9982,-8.5243,0;8.9982,-8.5213,0;10.0012,-7.5243,0;9.0012,-7.5213,0;10.0041,-6.5243,0;9.0041,-6.5213,0;10.0071,-5.5243,0;9.0071,-5.5213,0;.5,3.0104,0;0,3.5104,0;10.01,-4.5243,0;9.01,-4.5213,0;7.5355,-1.95,0;8.0381,-1.0855,0;4.5799,.9248,0;4.0774,.0602,0;7.1736,-.5829,0;6.671,-1.4474,0;4.9419,-.4423,0;5.4445,.4222,0;9.9467,-3.2741,0;

Duplicates CHEMBL111807_m2;CHEMBL1180023

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111807_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111807_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111807_m2.sdf

Formula	C₃₆H₆₄N₃O₅S
MW	650.98
InChIKey	WSIKVMLZWCEZOK-OOVMZDLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	109
Rotat_Bonds	31
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.36
logP	9.227
PSA	114.12
MR	190.979
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.19166
PM7_Total_Energy_ev	-7494.48131
PM7_Electronic_Energy_ev	-96713.04509
PM7_Dipole_Debye	13.01191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.896
PM7_LUMO_Energy_ev	-4.713
PM7_COSMO_Area_square_ang	600.58
PM7_COSMO_Volue_cubic_ang	895.27
PM7_Electron_Affinity_ev	4.713
PM7_Ionization_Energy_ev	10.896
PM7_Energy_Gap_ev	6.183
PM7_Global_Hardness_ev	3.0915
PM7_Global_Softness_ev	0.3234675723758693
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-0.772875
PM7_Electrophilicity_ev	9.851240538573508
OPENEYE_Name	2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl ~{N}-(2,2-dimethylpropanoyl)-~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
SMILES	c1cc[n+](c(c1)CN(C(=O)C(C)(C)C)C(=O)OCCSCCOC(=O)NCCCCCCCCCCCCCCCCC)CC
Canonical_SMILES	CCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(C(=O)C(C)(C)C)Cc1cccc[n+]1CC
InChI	1/C36H63N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-37-34(41)43-27-29-45-30-28-44-35(42)39(33(40)36(3,4)5)31-32-24-21-23-26-38(32)7-2/h21,23-24,26H,6-20,22,25,27-31H2,1-5H3/p+1/fC36H64N3O5S/h37H/q+1
InChI_3D	1S/C36H63N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-37-34(41)43-27-29-45-30-28-44-35(42)39(33(40)36(3,4)5)31-32-24-21-23-26-38(32)7-2/h21,23-24,26H,6-20,22,25,27-31H2,1-5H3/p+1
AuxInfo	1/5/N:9,10,11,12,13,15,30,16,17,18,19,20,21,22,23,24,25,26,27,28,1,29,2,3,31,4,32,33,34,35,14,5,6,7,8,36,38,37,39,40,41,42,43,44,45/E:(3,4,5)/F:m/E:m/CRV:38+1,41-1/rA:109nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;;;;s5;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;s29;;;s32;s33;s6s11s12s13;d4s5s30;s7s31;s6s8s14;d6;d7;d8;s7s32;s8s33;s34s35;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6054,3.4976,0;8.6484,-3.0203,0;3.467,1.995,0;9.4628,-20.5228,0;-1,3.0104,0;2.9755,4.8625,0;3.9704,3.1275,0;4.3404,4.4925,0;1.735,2.0001,0;9.4657,-19.5228,0;9.4687,-18.5228,0;9.4717,-17.5228,0;9.4746,-16.5228,0;9.4776,-15.5228,0;9.4805,-14.5228,0;9.4835,-13.5228,0;9.4864,-12.5228,0;9.4894,-11.5228,0;9.4923,-10.5228,0;9.4953,-9.5228,0;9.4982,-8.5228,0;9.5012,-7.5228,0;9.5041,-6.5228,0;9.5071,-5.5228,0;0,3.0104,0;9.51,-4.5228,0;7.7868,-1.5177,0;4.3286,.4925,0;6.9223,-1.0152,0;5.1932,-.0101,0;3.4729,3.995,0;0,2.0104,0;9.513,-3.5228,0;2.6025,2.4976,0;1.7409,4.0001,0;7.7809,-3.5177,0;4.3345,2.4925,0;8.6514,-2.0203,0;3.4641,.995,0;6.0577,-.5126,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.9628,-20.5213,0;9.9628,-20.5242,0;9.4613,-21.0228,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2.5417,4.6138,0;2.7268,5.2963,0;3.4092,5.1112,0;4.4041,3.3762,0;3.5366,2.8788,0;4.2191,2.6938,0;4.0917,4.9262,0;4.5892,4.0587,0;4.7742,4.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;9.9657,-19.5242,0;8.9657,-19.5213,0;9.9687,-18.5242,0;8.9687,-18.5213,0;9.9716,-17.5242,0;8.9717,-17.5213,0;9.9746,-16.5243,0;8.9746,-16.5213,0;9.9776,-15.5243,0;8.9776,-15.5213,0;9.9805,-14.5243,0;8.9805,-14.5213,0;9.9835,-13.5243,0;8.9835,-13.5213,0;9.9864,-12.5243,0;8.9864,-12.5213,0;9.9894,-11.5243,0;8.9894,-11.5213,0;9.9923,-10.5243,0;8.9923,-10.5213,0;9.9953,-9.5243,0;8.9953,-9.5213,0;9.9982,-8.5243,0;8.9982,-8.5213,0;10.0012,-7.5243,0;9.0012,-7.5213,0;10.0041,-6.5243,0;9.0041,-6.5213,0;10.0071,-5.5243,0;9.0071,-5.5213,0;.5,3.0104,0;0,3.5104,0;10.01,-4.5243,0;9.01,-4.5213,0;7.5355,-1.95,0;8.0381,-1.0855,0;4.5799,.9248,0;4.0774,.0602,0;7.1736,-.5829,0;6.671,-1.4474,0;4.9419,-.4423,0;5.4445,.4222,0;9.9467,-3.2741,0;
Duplicates	CHEMBL111807_m2;CHEMBL1180023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111807_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111807_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111807_m2.sdf