CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106342_t1 (6668)

Formula C₁₆H₂₃ClN₄O₂S

MW 370.9

InChIKey HBTXLVFJJMGFRJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.6528

PSA 95.26

MR 96.4601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.80726

PM7_Total_Energy_ev -4054.45782

PM7_Electronic_Energy_ev -29705.0858

PM7_Dipole_Debye 4.67561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 394.82

PM7_COSMO_Volue_cubic_ang 439.28

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.846102908025248

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-6-(1~{H}-imidazol-5-yl)hexan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCc1cnc[nH]1

InChI 1/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)/f/h19H

InChI_3D 1S/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)

AuxInfo 1/1/N:13,14,12,15,11,1,2,3,4,16,10,5,6,7,8,9,24,18,17,20,19,21,22,23/E:(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:47nCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s6s9;s5d6;s10;s16;;;s19s20d21d22;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:-11.0938,1.7193,0;-10.5583,3.3696,0;-12.0499,2.0296,0;-11.5144,3.6799,0;;1.3131,.9519,0;-10.3529,2.3909,0;-12.2651,3.0114,0;-.3065,.9519,0;-9.4017,2.0823,0;-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;.5007,1.5426,0;1.0014,0,0;-8.4505,1.7736,0;-6.9647,3.1125,0;-8.377,3.1859,0;-7.0382,1.7002,0;-7.7076,2.443,0;-13.2163,3.3201,0;-10.989,1.2304,0;-10.1864,3.7038,0;-12.4204,1.6938,0;-11.6171,4.1692,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.2474,2.5579,0;-9.556,1.6067,0;-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;.4999,2.0426,0;-8.3464,1.2846,0;-7.0689,3.6015,0;

Duplicates CHEMBL106342_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t1.sdf

Formula	C₁₆H₂₃ClN₄O₂S
MW	370.9
InChIKey	HBTXLVFJJMGFRJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.6528
PSA	95.26
MR	96.4601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.80726
PM7_Total_Energy_ev	-4054.45782
PM7_Electronic_Energy_ev	-29705.0858
PM7_Dipole_Debye	4.67561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	394.82
PM7_COSMO_Volue_cubic_ang	439.28
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.846102908025248
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-6-(1~{H}-imidazol-5-yl)hexan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCc1cnc[nH]1
InChI	1/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)/f/h19H
InChI_3D	1S/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)
AuxInfo	1/1/N:13,14,12,15,11,1,2,3,4,16,10,5,6,7,8,9,24,18,17,20,19,21,22,23/E:(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:47nCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s6s9;s5d6;s10;s16;;;s19s20d21d22;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:-11.0938,1.7193,0;-10.5583,3.3696,0;-12.0499,2.0296,0;-11.5144,3.6799,0;;1.3131,.9519,0;-10.3529,2.3909,0;-12.2651,3.0114,0;-.3065,.9519,0;-9.4017,2.0823,0;-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;.5007,1.5426,0;1.0014,0,0;-8.4505,1.7736,0;-6.9647,3.1125,0;-8.377,3.1859,0;-7.0382,1.7002,0;-7.7076,2.443,0;-13.2163,3.3201,0;-10.989,1.2304,0;-10.1864,3.7038,0;-12.4204,1.6938,0;-11.6171,4.1692,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.2474,2.5579,0;-9.556,1.6067,0;-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;.4999,2.0426,0;-8.3464,1.2846,0;-7.0689,3.6015,0;
Duplicates	CHEMBL106342_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t1.sdf