CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105010_t0 (5214)

Formula C₁₄H₁₉ClN₄O₂S

MW 342.84

InChIKey LWNJLTDBVICRDO-WYUMXYHSNA-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 -27.44723

PM7_Total_Energy_ev -3754.39476

PM7_Electronic_Energy_ev -26314.12513

PM7_Dipole_Debye 6.84747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 353.55

PM7_COSMO_Volue_cubic_ang 393.41

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.85904668520831

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

SMILES c1ccc(c(c1)CNS(=O)(=O)NCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccccc1CNS(=O)(=O)NCCCCc1c[nH]cn1

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/h16H

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;d6s9;s5s6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-3.183,-10.1636,0;-4.178,-10.0636,0;-2.5941,-9.3554,0;-4.5883,-9.146,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.0036,-8.3284,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-4.4119,-7.4155,0;-2.9788,-10.6201,0;-4.4706,-10.469,0;-2.0969,-9.4075,0;-5.0858,-9.096,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.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;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;

Duplicates CHEMBL105010_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t0.sdf

Formula	C₁₄H₁₉ClN₄O₂S
MW	342.84
InChIKey	LWNJLTDBVICRDO-WYUMXYHSNA-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	-27.44723
PM7_Total_Energy_ev	-3754.39476
PM7_Electronic_Energy_ev	-26314.12513
PM7_Dipole_Debye	6.84747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	353.55
PM7_COSMO_Volue_cubic_ang	393.41
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.85904668520831
OPENEYE_Name	~{N}-[(2-chlorophenyl)methylsulfamoyl]-4-(1~{H}-imidazol-4-yl)butan-1-amine
SMILES	c1ccc(c(c1)CNS(=O)(=O)NCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccccc1CNS(=O)(=O)NCCCCc1c[nH]cn1
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/h16H
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;d6s9;s5s6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:-3.183,-10.1636,0;-4.178,-10.0636,0;-2.5941,-9.3554,0;-4.5883,-9.146,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.0036,-8.3284,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-4.4119,-7.4155,0;-2.9788,-10.6201,0;-4.4706,-10.469,0;-2.0969,-9.4075,0;-5.0858,-9.096,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.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;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;
Duplicates	CHEMBL105010_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105010_t0.sdf