CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105321_t1 (5520)

Formula C₁₃H₁₆ClN₃O₂S

MW 313.8

InChIKey YOTUPGZGRBRVHY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 4

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 1.65

logP 3.587

PSA 83.23

MR 79.2374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.64832

PM7_Total_Energy_ev -3405.32149

PM7_Electronic_Energy_ev -23522.78895

PM7_Dipole_Debye 7.67093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 309.39

PM7_COSMO_Volue_cubic_ang 352.85

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.831433018194791

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[3-(1~{H}-imidazol-5-yl)propyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CS(=O)(=O)NCCCc1cnc[nH]1

InChI 1/C13H16ClN3O2S/c14-12-5-3-11(4-6-12)9-20(18,19)17-7-1-2-13-8-15-10-16-13/h3-6,8,10,17H,1-2,7,9H2,(H,15,16)/f/h16H

InChI_3D 1S/C13H16ClN3O2S/c14-12-5-3-11(4-6-12)9-20(18,19)17-7-1-2-13-8-15-10-16-13/h3-6,8,10,17H,1-2,7,9H2,(H,15,16)

AuxInfo 1/1/N:12,11,1,2,3,4,13,5,10,6,7,8,9,20,15,14,16,17,18,19/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:20.6/rA:36nCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s6s9;s5d6;s13;;;s10s16d17d18;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-6.1287,-.7992,0;-7.2902,.4897,0;-6.8755,-1.4721,0;-8.0369,-.1832,0;;1.3131,.9519,0;-6.3399,.1783,0;-7.8334,-1.1675,0;-.3065,.9519,0;-5.597,.8477,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-5.5235,2.26,0;-4.1847,.7742,0;-4.8541,1.5171,0;-8.5763,-1.837,0;-5.6529,-.9529,0;-7.3936,.9789,0;-6.7699,-1.9609,0;-8.512,-.0275,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.9317,1.2191,0;-5.2623,.4762,0;-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;.4999,2.0426,0;-4.2153,2.6755,0;

Duplicates CHEMBL105321_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t1.sdf

Formula	C₁₃H₁₆ClN₃O₂S
MW	313.8
InChIKey	YOTUPGZGRBRVHY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	4
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	1.65
logP	3.587
PSA	83.23
MR	79.2374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.64832
PM7_Total_Energy_ev	-3405.32149
PM7_Electronic_Energy_ev	-23522.78895
PM7_Dipole_Debye	7.67093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	309.39
PM7_COSMO_Volue_cubic_ang	352.85
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.831433018194791
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[3-(1~{H}-imidazol-5-yl)propyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCc1cnc[nH]1
InChI	1/C13H16ClN3O2S/c14-12-5-3-11(4-6-12)9-20(18,19)17-7-1-2-13-8-15-10-16-13/h3-6,8,10,17H,1-2,7,9H2,(H,15,16)/f/h16H
InChI_3D	1S/C13H16ClN3O2S/c14-12-5-3-11(4-6-12)9-20(18,19)17-7-1-2-13-8-15-10-16-13/h3-6,8,10,17H,1-2,7,9H2,(H,15,16)
AuxInfo	1/1/N:12,11,1,2,3,4,13,5,10,6,7,8,9,20,15,14,16,17,18,19/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:20.6/rA:36nCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s6s9;s5d6;s13;;;s10s16d17d18;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-6.1287,-.7992,0;-7.2902,.4897,0;-6.8755,-1.4721,0;-8.0369,-.1832,0;;1.3131,.9519,0;-6.3399,.1783,0;-7.8334,-1.1675,0;-.3065,.9519,0;-5.597,.8477,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-5.5235,2.26,0;-4.1847,.7742,0;-4.8541,1.5171,0;-8.5763,-1.837,0;-5.6529,-.9529,0;-7.3936,.9789,0;-6.7699,-1.9609,0;-8.512,-.0275,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.9317,1.2191,0;-5.2623,.4762,0;-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;.4999,2.0426,0;-4.2153,2.6755,0;
Duplicates	CHEMBL105321_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t1.sdf