CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105010_t1 (5215)

Formula C₁₄H₁₉ClN₄O₂S

MW 342.84

InChIKey LWNJLTDBVICRDO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 5

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 1.99

logP 3.8726

PSA 95.26

MR 86.8461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.76799

PM7_Total_Energy_ev -3754.42574

PM7_Electronic_Energy_ev -26562.41288

PM7_Dipole_Debye 9.56474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 351.71

PM7_COSMO_Volue_cubic_ang 394.8

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.9029618713450294

OPENEYE_Name ~{N}-[(2-chlorophenyl)methylsulfamoyl]-4-(1~{H}-imidazol-5-yl)butan-1-amine

SMILES c1ccc(c(c1)CNS(=O)(=O)NCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccccc1CNS(=O)(=O)NCCCCc1cnc[nH]1

InChI 1/C14H19ClN4O2S/c15-14-7-2-1-5-12(14)9-19-22(20,21)18-8-4-3-6-13-10-16-11-17-13/h1-2,5,7,10-11,18-19H,3-4,6,8-9H2,(H,16,17)/f/h17H

InChI_3D 1S/C14H19ClN4O2S/c15-14-7-2-1-5-12(14)9-19-22(20,21)18-8-4-3-6-13-10-16-11-17-13/h1-2,5,7,10-11,18-19H,3-4,6,8-9H2,(H,16,17)

AuxInfo 1/1/N:1,2,12,13,3,11,4,14,10,5,6,7,9,8,22,16,15,18,17,19,20,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s7;s9;s11;s12;s13;s6s9;s5d6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:-10.1465,1.4071,0;-10.3605,2.384,0;-9.1953,1.0985,0;-9.6157,3.0591,0;;1.3131,.9519,0;-8.4505,1.7736,0;-8.657,2.7573,0;-.3065,.9519,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-7.9161,3.4289,0;-10.5169,1.0713,0;-10.8368,2.5362,0;-9.0904,.6096,0;-9.7228,3.5475,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.345,1.9406,0;-7.6537,.9894,0;-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;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;

Duplicates CHEMBL105010_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t1.sdf

Formula	C₁₄H₁₉ClN₄O₂S
MW	342.84
InChIKey	LWNJLTDBVICRDO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	5
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	1.99
logP	3.8726
PSA	95.26
MR	86.8461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.76799
PM7_Total_Energy_ev	-3754.42574
PM7_Electronic_Energy_ev	-26562.41288
PM7_Dipole_Debye	9.56474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	351.71
PM7_COSMO_Volue_cubic_ang	394.8
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.9029618713450294
OPENEYE_Name	~{N}-[(2-chlorophenyl)methylsulfamoyl]-4-(1~{H}-imidazol-5-yl)butan-1-amine
SMILES	c1ccc(c(c1)CNS(=O)(=O)NCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccccc1CNS(=O)(=O)NCCCCc1cnc[nH]1
InChI	1/C14H19ClN4O2S/c15-14-7-2-1-5-12(14)9-19-22(20,21)18-8-4-3-6-13-10-16-11-17-13/h1-2,5,7,10-11,18-19H,3-4,6,8-9H2,(H,16,17)/f/h17H
InChI_3D	1S/C14H19ClN4O2S/c15-14-7-2-1-5-12(14)9-19-22(20,21)18-8-4-3-6-13-10-16-11-17-13/h1-2,5,7,10-11,18-19H,3-4,6,8-9H2,(H,16,17)
AuxInfo	1/1/N:1,2,12,13,3,11,4,14,10,5,6,7,9,8,22,16,15,18,17,19,20,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s7;s9;s11;s12;s13;s6s9;s5d6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:-10.1465,1.4071,0;-10.3605,2.384,0;-9.1953,1.0985,0;-9.6157,3.0591,0;;1.3131,.9519,0;-8.4505,1.7736,0;-8.657,2.7573,0;-.3065,.9519,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-7.9161,3.4289,0;-10.5169,1.0713,0;-10.8368,2.5362,0;-9.0904,.6096,0;-9.7228,3.5475,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.345,1.9406,0;-7.6537,.9894,0;-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;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;
Duplicates	CHEMBL105010_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t1.sdf