CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105748_t0 (5968)

Formula C₁₅H₂₁ClN₄O₂S

MW 356.87

InChIKey SDLVUSNEJGKREP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 6

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 2.49

logP 4.2627

PSA 95.26

MR 91.6531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.6319

PM7_Total_Energy_ev -3904.3658

PM7_Electronic_Energy_ev -28120.03533

PM7_Dipole_Debye 7.29205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 376.15

PM7_COSMO_Volue_cubic_ang 414.53

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.82383428879555

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

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCc1c[nH]cn1

InChI 1/C15H21ClN4O2S/c16-14-7-5-13(6-8-14)10-20-23(21,22)19-9-3-1-2-4-15-11-17-12-18-15/h5-8,11-12,19-20H,1-4,9-10H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H21ClN4O2S/c16-14-7-5-13(6-8-14)10-20-23(21,22)19-9-3-1-2-4-15-11-17-12-18-15/h5-8,11-12,19-20H,1-4,9-10H2,(H,17,18)

AuxInfo 1/1/N:13,12,14,11,1,2,3,4,15,10,5,6,7,8,9,23,17,16,19,18,20,21,22/E:(5,6)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:44nCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;d6s9;s5s6;s10;s15;;;s18s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;/rC:-3.1851,-10.1589,0;-4.5874,-9.1372,0;-3.7771,-10.9713,0;-5.1793,-9.9497,0;;1.6196,0,0;-3.5933,-9.246,0;-4.7772,-10.8708,0;.3065,-.9519,0;-3.0045,-8.4377,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;1.3079,-.9519,0;.8072,.5907,0;-2.4156,-7.6295,0;-3.2267,-5.8013,0;-3.7352,-7.1209,0;-1.907,-6.3099,0;-2.8211,-6.7154,0;-5.366,-11.6791,0;-2.6879,-10.2111,0;-4.7895,-8.6799,0;-3.5729,-11.4278,0;-5.6764,-9.8953,0;-.4756,.1543,0;2.0953,.1539,0;-3.4086,-8.1433,0;-2.6003,-8.7322,0;.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;-2.2337,-5.2875,0;-3.0419,-4.6987,0;.8064,1.0907,0;-1.9184,-7.6824,0;-3.7238,-5.7484,0;

Duplicates CHEMBL105748_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t0.sdf

Formula	C₁₅H₂₁ClN₄O₂S
MW	356.87
InChIKey	SDLVUSNEJGKREP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	6
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	2.49
logP	4.2627
PSA	95.26
MR	91.6531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.6319
PM7_Total_Energy_ev	-3904.3658
PM7_Electronic_Energy_ev	-28120.03533
PM7_Dipole_Debye	7.29205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	376.15
PM7_COSMO_Volue_cubic_ang	414.53
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.82383428879555
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-5-(1~{H}-imidazol-4-yl)pentan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCc1c[nH]cn1
InChI	1/C15H21ClN4O2S/c16-14-7-5-13(6-8-14)10-20-23(21,22)19-9-3-1-2-4-15-11-17-12-18-15/h5-8,11-12,19-20H,1-4,9-10H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H21ClN4O2S/c16-14-7-5-13(6-8-14)10-20-23(21,22)19-9-3-1-2-4-15-11-17-12-18-15/h5-8,11-12,19-20H,1-4,9-10H2,(H,17,18)
AuxInfo	1/1/N:13,12,14,11,1,2,3,4,15,10,5,6,7,8,9,23,17,16,19,18,20,21,22/E:(5,6)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:44nCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;d6s9;s5s6;s10;s15;;;s18s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;/rC:-3.1851,-10.1589,0;-4.5874,-9.1372,0;-3.7771,-10.9713,0;-5.1793,-9.9497,0;;1.6196,0,0;-3.5933,-9.246,0;-4.7772,-10.8708,0;.3065,-.9519,0;-3.0045,-8.4377,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;1.3079,-.9519,0;.8072,.5907,0;-2.4156,-7.6295,0;-3.2267,-5.8013,0;-3.7352,-7.1209,0;-1.907,-6.3099,0;-2.8211,-6.7154,0;-5.366,-11.6791,0;-2.6879,-10.2111,0;-4.7895,-8.6799,0;-3.5729,-11.4278,0;-5.6764,-9.8953,0;-.4756,.1543,0;2.0953,.1539,0;-3.4086,-8.1433,0;-2.6003,-8.7322,0;.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;-2.2337,-5.2875,0;-3.0419,-4.6987,0;.8064,1.0907,0;-1.9184,-7.6824,0;-3.7238,-5.7484,0;
Duplicates	CHEMBL105748_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t0.sdf