CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105748_t1 (5969)

Formula C₁₅H₂₁ClN₄O₂S

MW 356.87

InChIKey SDLVUSNEJGKREP-GPQMBLKYNA-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 -42.52032

PM7_Total_Energy_ev -3904.70138

PM7_Electronic_Energy_ev -28850.48314

PM7_Dipole_Debye 5.82236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 362.91

PM7_COSMO_Volue_cubic_ang 416.95

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.82375951262478

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

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCc1cnc[nH]1

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/h18H

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;s6s9;s5d6;s10;s15;;;s18s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-10.1426,1.4107,0;-9.6071,3.061,0;-11.0988,1.7209,0;-10.5633,3.3712,0;;1.3131,.9519,0;-9.4017,2.0823,0;-11.3139,2.7028,0;-.3065,.9519,0;-8.4505,1.7736,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-5.0624,2.4952,0;.5007,1.5426,0;1.0014,0,0;-7.4993,1.465,0;-6.0136,2.8038,0;-7.4259,2.8773,0;-6.087,1.3915,0;-6.7564,2.1344,0;-12.2651,3.0114,0;-10.0378,.9218,0;-9.2352,3.3951,0;-11.4692,1.3851,0;-10.666,3.8606,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.2962,2.2492,0;-8.6048,1.298,0;-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;-5.2167,2.0196,0;-4.9081,2.9707,0;.4999,2.0426,0;-7.3952,.9759,0;-6.1177,3.2928,0;

Duplicates CHEMBL105748_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t1.sdf

Formula	C₁₅H₂₁ClN₄O₂S
MW	356.87
InChIKey	SDLVUSNEJGKREP-GPQMBLKYNA-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	-42.52032
PM7_Total_Energy_ev	-3904.70138
PM7_Electronic_Energy_ev	-28850.48314
PM7_Dipole_Debye	5.82236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	362.91
PM7_COSMO_Volue_cubic_ang	416.95
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.82375951262478
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-5-(1~{H}-imidazol-5-yl)pentan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCc1cnc[nH]1
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/h18H
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;s6s9;s5d6;s10;s15;;;s18s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-10.1426,1.4107,0;-9.6071,3.061,0;-11.0988,1.7209,0;-10.5633,3.3712,0;;1.3131,.9519,0;-9.4017,2.0823,0;-11.3139,2.7028,0;-.3065,.9519,0;-8.4505,1.7736,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-5.0624,2.4952,0;.5007,1.5426,0;1.0014,0,0;-7.4993,1.465,0;-6.0136,2.8038,0;-7.4259,2.8773,0;-6.087,1.3915,0;-6.7564,2.1344,0;-12.2651,3.0114,0;-10.0378,.9218,0;-9.2352,3.3951,0;-11.4692,1.3851,0;-10.666,3.8606,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.2962,2.2492,0;-8.6048,1.298,0;-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;-5.2167,2.0196,0;-4.9081,2.9707,0;.4999,2.0426,0;-7.3952,.9759,0;-6.1177,3.2928,0;
Duplicates	CHEMBL105748_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105748_t1.sdf