CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104300_t0 (4448)

Formula C₂₀H₃₀ClN₃O₂S

MW 411.99

InChIKey AGJNADSDYKCFNM-QWOVJGMINA-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 -67.51048

PM7_Total_Energy_ev -4454.72055

PM7_Electronic_Energy_ev -33842.03957

PM7_Dipole_Debye 7.0616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 461.61

PM7_COSMO_Volue_cubic_ang 511.38

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.688208412948185

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

SMILES c1cc(ccc1CS(=O)(=O)NCCCCCCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCCCc1nc[nH]c1

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/h22H

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;d6s9;s5s6;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;s22;s23;/rC:-3.9597,-12.6877,0;-5.5456,-13.3913,0;-3.552,-13.6066,0;-5.138,-14.3101,0;;1.6196,0,0;-4.9544,-12.5848,0;-4.1391,-14.4224,0;.3065,-.9519,0;-5.3599,-11.6707,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;-3.8155,-6.6096,0;-4.4044,-7.4178,0;-4.9932,-8.226,0;-5.5821,-9.0343,0;1.3079,-.9519,0;.8072,.5907,0;-6.1709,-9.8425,0;-6.6795,-11.1621,0;-4.8513,-10.3511,0;-5.7654,-10.7566,0;-3.7336,-15.3365,0;-3.6658,-12.2832,0;-6.0427,-13.3377,0;-3.0547,-13.658,0;-5.4336,-14.7134,0;-.4756,.1543,0;2.0953,.1539,0;-5.8169,-11.8734,0;-4.9029,-11.4679,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.2337,-5.2875,0;-3.0419,-4.6987,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-3.4114,-6.904,0;-4.2196,-6.3151,0;-4.0003,-7.7122,0;-4.8085,-7.1234,0;-4.5891,-8.5205,0;-5.3973,-7.9316,0;-5.178,-9.3287,0;-5.9862,-8.7398,0;.8064,1.0907,0;-6.6681,-9.7896,0;

Duplicates CHEMBL104300_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t0.sdf

Formula	C₂₀H₃₀ClN₃O₂S
MW	411.99
InChIKey	AGJNADSDYKCFNM-QWOVJGMINA-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	-67.51048
PM7_Total_Energy_ev	-4454.72055
PM7_Electronic_Energy_ev	-33842.03957
PM7_Dipole_Debye	7.0616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	461.61
PM7_COSMO_Volue_cubic_ang	511.38
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.688208412948185
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[10-(1~{H}-imidazol-4-yl)decyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCCCc1nc[nH]c1
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/h22H
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;d6s9;s5s6;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;s22;s23;/rC:-3.9597,-12.6877,0;-5.5456,-13.3913,0;-3.552,-13.6066,0;-5.138,-14.3101,0;;1.6196,0,0;-4.9544,-12.5848,0;-4.1391,-14.4224,0;.3065,-.9519,0;-5.3599,-11.6707,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;-3.8155,-6.6096,0;-4.4044,-7.4178,0;-4.9932,-8.226,0;-5.5821,-9.0343,0;1.3079,-.9519,0;.8072,.5907,0;-6.1709,-9.8425,0;-6.6795,-11.1621,0;-4.8513,-10.3511,0;-5.7654,-10.7566,0;-3.7336,-15.3365,0;-3.6658,-12.2832,0;-6.0427,-13.3377,0;-3.0547,-13.658,0;-5.4336,-14.7134,0;-.4756,.1543,0;2.0953,.1539,0;-5.8169,-11.8734,0;-4.9029,-11.4679,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.2337,-5.2875,0;-3.0419,-4.6987,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-3.4114,-6.904,0;-4.2196,-6.3151,0;-4.0003,-7.7122,0;-4.8085,-7.1234,0;-4.5891,-8.5205,0;-5.3973,-7.9316,0;-5.178,-9.3287,0;-5.9862,-8.7398,0;.8064,1.0907,0;-6.6681,-9.7896,0;
Duplicates	CHEMBL104300_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104300_t0.sdf