CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104522_t1 (4705)

Formula C₁₆H₂₂ClN₃O₂S

MW 355.88

InChIKey QURCOUWCDUIWNH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 7

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 0

XLogP3 0

XLogP 3.14

logP 4.7573

PSA 83.23

MR 93.6584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.14347

PM7_Total_Energy_ev -3854.90081

PM7_Electronic_Energy_ev -27435.60048

PM7_Dipole_Debye 9.251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 381.88

PM7_COSMO_Volue_cubic_ang 423.3

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.7221382074940923

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[6-(1~{H}-imidazol-5-yl)hexyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCCCc2cnc[nH]2)Cl

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

InChI 1/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)/f/h19H

InChI_3D 1S/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)

AuxInfo 1/1/N:13,14,12,15,11,1,2,3,4,16,5,10,6,7,8,9,23,18,17,19,20,21,22/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s6s9;s5d6;s16;;;s10s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-8.9823,.1267,0;-10.1437,1.4156,0;-9.729,-.5462,0;-10.8904,.7427,0;;1.3131,.9519,0;-9.1934,1.1042,0;-10.6869,-.2416,0;-.3065,.9519,0;-8.4505,1.7736,0;-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;-6.9647,3.1125,0;-8.377,3.1859,0;-7.0382,1.7002,0;-7.7076,2.443,0;-11.4298,-.911,0;-8.5064,-.0269,0;-10.2471,1.9048,0;-9.6234,-1.0349,0;-11.3656,.8985,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.7852,2.1451,0;-8.1158,1.4022,0;-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;-7.0689,3.6015,0;

Duplicates CHEMBL104522_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t1.sdf

Formula	C₁₆H₂₂ClN₃O₂S
MW	355.88
InChIKey	QURCOUWCDUIWNH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	7
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	0
XLogP3	0
XLogP	3.14
logP	4.7573
PSA	83.23
MR	93.6584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.14347
PM7_Total_Energy_ev	-3854.90081
PM7_Electronic_Energy_ev	-27435.60048
PM7_Dipole_Debye	9.251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	381.88
PM7_COSMO_Volue_cubic_ang	423.3
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.7221382074940923
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[6-(1~{H}-imidazol-5-yl)hexyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCCCCc1cnc[nH]1
InChI	1/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)/f/h19H
InChI_3D	1S/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)
AuxInfo	1/1/N:13,14,12,15,11,1,2,3,4,16,5,10,6,7,8,9,23,18,17,19,20,21,22/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s6s9;s5d6;s16;;;s10s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-8.9823,.1267,0;-10.1437,1.4156,0;-9.729,-.5462,0;-10.8904,.7427,0;;1.3131,.9519,0;-9.1934,1.1042,0;-10.6869,-.2416,0;-.3065,.9519,0;-8.4505,1.7736,0;-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;-6.9647,3.1125,0;-8.377,3.1859,0;-7.0382,1.7002,0;-7.7076,2.443,0;-11.4298,-.911,0;-8.5064,-.0269,0;-10.2471,1.9048,0;-9.6234,-1.0349,0;-11.3656,.8985,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.7852,2.1451,0;-8.1158,1.4022,0;-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;-7.0689,3.6015,0;
Duplicates	CHEMBL104522_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t1.sdf