CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105321_t0 (5519)

Formula C₁₃H₁₆ClN₃O₂S

MW 313.8

InChIKey YOTUPGZGRBRVHY-YAQRNVERNA-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 -34.78263

PM7_Total_Energy_ev -3405.05833

PM7_Electronic_Energy_ev -23176.6374

PM7_Dipole_Debye 3.54224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 314.94

PM7_COSMO_Volue_cubic_ang 355.96

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.6774713470319633

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

SMILES c1cc(ccc1CS(=O)(=O)NCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CS(=O)(=O)NCCCc1c[nH]cn1

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/h15H

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;d6s9;s5s6;s13;;;s10s16d17d18;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;/rC:.1624,-7.0301,0;-1.4236,-7.7336,0;.57,-7.9489,0;-1.016,-8.6525,0;;1.6196,0,0;-.8324,-6.9271,0;-.0171,-8.7648,0;.3065,-.9519,0;-1.2379,-6.013,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-2.5575,-5.5045,0;-.7293,-4.6934,0;-1.6434,-5.0989,0;.3884,-9.6789,0;.4562,-6.6255,0;-1.9207,-7.68,0;1.0673,-8.0004,0;-1.3116,-9.0557,0;-.4756,.1543,0;2.0953,.1539,0;-1.6949,-6.2158,0;-.7808,-5.8103,0;.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;.8064,1.0907,0;-2.5461,-4.1319,0;

Duplicates CHEMBL105321_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t0.sdf

Formula	C₁₃H₁₆ClN₃O₂S
MW	313.8
InChIKey	YOTUPGZGRBRVHY-YAQRNVERNA-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	-34.78263
PM7_Total_Energy_ev	-3405.05833
PM7_Electronic_Energy_ev	-23176.6374
PM7_Dipole_Debye	3.54224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	314.94
PM7_COSMO_Volue_cubic_ang	355.96
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.6774713470319633
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[3-(1~{H}-imidazol-4-yl)propyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCc1c[nH]cn1
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/h15H
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;d6s9;s5s6;s13;;;s10s16d17d18;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;/rC:.1624,-7.0301,0;-1.4236,-7.7336,0;.57,-7.9489,0;-1.016,-8.6525,0;;1.6196,0,0;-.8324,-6.9271,0;-.0171,-8.7648,0;.3065,-.9519,0;-1.2379,-6.013,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-2.5575,-5.5045,0;-.7293,-4.6934,0;-1.6434,-5.0989,0;.3884,-9.6789,0;.4562,-6.6255,0;-1.9207,-7.68,0;1.0673,-8.0004,0;-1.3116,-9.0557,0;-.4756,.1543,0;2.0953,.1539,0;-1.6949,-6.2158,0;-.7808,-5.8103,0;.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;.8064,1.0907,0;-2.5461,-4.1319,0;
Duplicates	CHEMBL105321_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105321_t0.sdf