CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105495_t1 (5702)

Formula C₁₇H₂₅ClN₄O₂S

MW 384.92

InChIKey BGMIWORIAHINBP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 8

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 3.48

logP 5.0429

PSA 95.26

MR 101.267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.42205

PM7_Total_Energy_ev -4204.34323

PM7_Electronic_Energy_ev -30660.72835

PM7_Dipole_Debye 4.99355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 421.08

PM7_COSMO_Volue_cubic_ang 462.84

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.907544762834501

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-7-(1~{H}-imidazol-5-yl)heptan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCc1cnc[nH]1

InChI 1/C17H25ClN4O2S/c18-16-9-7-15(8-10-16)12-22-25(23,24)21-11-5-3-1-2-4-6-17-13-19-14-20-17/h7-10,13-14,21-22H,1-6,11-12H2,(H,19,20)/f/h20H

InChI_3D 1S/C17H25ClN4O2S/c18-16-9-7-15(8-10-16)12-22-25(23,24)21-11-5-3-1-2-4-6-17-13-19-14-20-17/h7-10,13-14,21-22H,1-6,11-12H2,(H,19,20)

AuxInfo 1/1/N:14,13,15,12,16,11,1,2,3,4,17,10,5,6,7,8,9,25,19,18,21,20,22,23,24/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:50nCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s6s9;s5d6;s10;s17;;;s20s21d22d23;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:-12.045,2.028,0;-11.5095,3.6783,0;-13.0011,2.3382,0;-12.4656,3.9885,0;;1.3131,.9519,0;-11.304,2.6996,0;-13.2163,3.3201,0;-.3065,.9519,0;-10.3529,2.3909,0;-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;-6.0136,2.8038,0;-6.9647,3.1125,0;.5007,1.5426,0;1.0014,0,0;-9.4017,2.0823,0;-7.9159,3.4211,0;-9.3282,3.4946,0;-7.9894,2.0088,0;-8.6588,2.7517,0;-14.1675,3.6287,0;-11.9401,1.5391,0;-11.1376,4.0124,0;-13.3716,2.0024,0;-12.5683,4.4779,0;-.2944,-.4041,0;1.7888,1.1058,0;-10.1985,2.8665,0;-10.5072,1.9153,0;-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;-6.1679,2.3282,0;-5.8592,3.2794,0;-7.1191,2.6369,0;-6.8104,3.588,0;.4999,2.0426,0;-9.2975,1.5932,0;-8.0201,3.9101,0;

Duplicates CHEMBL105495_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t1.sdf

Formula	C₁₇H₂₅ClN₄O₂S
MW	384.92
InChIKey	BGMIWORIAHINBP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	8
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	3.48
logP	5.0429
PSA	95.26
MR	101.267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.42205
PM7_Total_Energy_ev	-4204.34323
PM7_Electronic_Energy_ev	-30660.72835
PM7_Dipole_Debye	4.99355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	421.08
PM7_COSMO_Volue_cubic_ang	462.84
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.907544762834501
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-7-(1~{H}-imidazol-5-yl)heptan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCc1cnc[nH]1
InChI	1/C17H25ClN4O2S/c18-16-9-7-15(8-10-16)12-22-25(23,24)21-11-5-3-1-2-4-6-17-13-19-14-20-17/h7-10,13-14,21-22H,1-6,11-12H2,(H,19,20)/f/h20H
InChI_3D	1S/C17H25ClN4O2S/c18-16-9-7-15(8-10-16)12-22-25(23,24)21-11-5-3-1-2-4-6-17-13-19-14-20-17/h7-10,13-14,21-22H,1-6,11-12H2,(H,19,20)
AuxInfo	1/1/N:14,13,15,12,16,11,1,2,3,4,17,10,5,6,7,8,9,25,19,18,21,20,22,23,24/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:50nCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s6s9;s5d6;s10;s17;;;s20s21d22d23;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:-12.045,2.028,0;-11.5095,3.6783,0;-13.0011,2.3382,0;-12.4656,3.9885,0;;1.3131,.9519,0;-11.304,2.6996,0;-13.2163,3.3201,0;-.3065,.9519,0;-10.3529,2.3909,0;-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;-6.0136,2.8038,0;-6.9647,3.1125,0;.5007,1.5426,0;1.0014,0,0;-9.4017,2.0823,0;-7.9159,3.4211,0;-9.3282,3.4946,0;-7.9894,2.0088,0;-8.6588,2.7517,0;-14.1675,3.6287,0;-11.9401,1.5391,0;-11.1376,4.0124,0;-13.3716,2.0024,0;-12.5683,4.4779,0;-.2944,-.4041,0;1.7888,1.1058,0;-10.1985,2.8665,0;-10.5072,1.9153,0;-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;-6.1679,2.3282,0;-5.8592,3.2794,0;-7.1191,2.6369,0;-6.8104,3.588,0;.4999,2.0426,0;-9.2975,1.5932,0;-8.0201,3.9101,0;
Duplicates	CHEMBL105495_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t1.sdf