CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104300_t1 (4449)

Formula C₂₀H₃₀ClN₃O₂S

MW 411.99

InChIKey AGJNADSDYKCFNM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 6.3177

PSA 83.23

MR 112.886

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.20365

PM7_Total_Energy_ev -4454.74752

PM7_Electronic_Energy_ev -33894.35871

PM7_Dipole_Debye 7.99283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 462.22

PM7_COSMO_Volue_cubic_ang 512.19

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.713607594936709

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[10-(1~{H}-imidazol-5-yl)decyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCCCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCCCc1[nH]cnc1

InChI 1/C20H30ClN3O2S/c21-19-12-10-18(11-13-19)16-27(25,26)24-14-8-6-4-2-1-3-5-7-9-20-15-22-17-23-20/h10-13,15,17,24H,1-9,14,16H2,(H,22,23)/f/h23H

InChI_3D 1S/C20H30ClN3O2S/c21-19-12-10-18(11-13-19)16-27(25,26)24-14-8-6-4-2-1-3-5-7-9-20-15-22-17-23-20/h10-13,15,17,24H,1-9,14,16H2,(H,22,23)

AuxInfo 1/1/N:15,16,14,17,13,18,12,19,11,1,2,3,4,20,5,10,6,7,8,9,27,22,21,23,24,25,26/E:(10,11)(12,13)(25,26)/F:m/E:m/CRV:27.6/rA:57nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6s9;s5d6;s20;;;s10s23d24d25;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-12.787,1.3613,0;-13.9484,2.6502,0;-13.5337,.6884,0;-14.6952,1.9773,0;;1.3131,.9519,0;-12.9981,2.3388,0;-14.4916,.993,0;-.3065,.9519,0;-12.2552,3.0082,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-6.0136,2.8038,0;-6.9647,3.1125,0;-7.9159,3.4211,0;-8.8671,3.7298,0;-9.8183,4.0384,0;.5007,1.5426,0;1.0014,0,0;-10.7694,4.3471,0;-12.1817,4.4205,0;-10.8429,2.9348,0;-11.5123,3.6776,0;-15.2345,.3236,0;-12.3112,1.2077,0;-14.0518,3.1394,0;-13.4281,.1997,0;-15.1703,2.1331,0;-.2944,-.4041,0;1.7888,1.1058,0;-12.5899,3.3797,0;-11.9205,2.6368,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-5.2167,2.0196,0;-4.9081,2.9707,0;-6.1679,2.3282,0;-5.8592,3.2794,0;-7.1191,2.6369,0;-6.8104,3.588,0;-8.0702,2.9455,0;-7.7616,3.8967,0;-9.0214,3.2542,0;-8.7128,4.2053,0;-9.9726,3.5628,0;-9.6639,4.514,0;.4999,2.0426,0;-10.8736,4.8361,0;

Duplicates CHEMBL104300_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t1.sdf

Formula	C₂₀H₃₀ClN₃O₂S
MW	411.99
InChIKey	AGJNADSDYKCFNM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	6.3177
PSA	83.23
MR	112.886
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.20365
PM7_Total_Energy_ev	-4454.74752
PM7_Electronic_Energy_ev	-33894.35871
PM7_Dipole_Debye	7.99283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	462.22
PM7_COSMO_Volue_cubic_ang	512.19
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.713607594936709
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[10-(1~{H}-imidazol-5-yl)decyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCCCc1[nH]cnc1
InChI	1/C20H30ClN3O2S/c21-19-12-10-18(11-13-19)16-27(25,26)24-14-8-6-4-2-1-3-5-7-9-20-15-22-17-23-20/h10-13,15,17,24H,1-9,14,16H2,(H,22,23)/f/h23H
InChI_3D	1S/C20H30ClN3O2S/c21-19-12-10-18(11-13-19)16-27(25,26)24-14-8-6-4-2-1-3-5-7-9-20-15-22-17-23-20/h10-13,15,17,24H,1-9,14,16H2,(H,22,23)
AuxInfo	1/1/N:15,16,14,17,13,18,12,19,11,1,2,3,4,20,5,10,6,7,8,9,27,22,21,23,24,25,26/E:(10,11)(12,13)(25,26)/F:m/E:m/CRV:27.6/rA:57nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6s9;s5d6;s20;;;s10s23d24d25;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-12.787,1.3613,0;-13.9484,2.6502,0;-13.5337,.6884,0;-14.6952,1.9773,0;;1.3131,.9519,0;-12.9981,2.3388,0;-14.4916,.993,0;-.3065,.9519,0;-12.2552,3.0082,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-6.0136,2.8038,0;-6.9647,3.1125,0;-7.9159,3.4211,0;-8.8671,3.7298,0;-9.8183,4.0384,0;.5007,1.5426,0;1.0014,0,0;-10.7694,4.3471,0;-12.1817,4.4205,0;-10.8429,2.9348,0;-11.5123,3.6776,0;-15.2345,.3236,0;-12.3112,1.2077,0;-14.0518,3.1394,0;-13.4281,.1997,0;-15.1703,2.1331,0;-.2944,-.4041,0;1.7888,1.1058,0;-12.5899,3.3797,0;-11.9205,2.6368,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-5.2167,2.0196,0;-4.9081,2.9707,0;-6.1679,2.3282,0;-5.8592,3.2794,0;-7.1191,2.6369,0;-6.8104,3.588,0;-8.0702,2.9455,0;-7.7616,3.8967,0;-9.0214,3.2542,0;-8.7128,4.2053,0;-9.9726,3.5628,0;-9.6639,4.514,0;.4999,2.0426,0;-10.8736,4.8361,0;
Duplicates	CHEMBL104300_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t1.sdf