CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104320_t1 (4480)

Formula C₁₈H₂₆ClN₃O₂S

MW 383.94

InChIKey GRHYWNWNKMYLMZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.5375

PSA 83.23

MR 103.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.13795

PM7_Total_Energy_ev -4154.82302

PM7_Electronic_Energy_ev -30651.90725

PM7_Dipole_Debye 9.44526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 422.25

PM7_COSMO_Volue_cubic_ang 469.76

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.713864190562204

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[8-(1~{H}-imidazol-5-yl)octyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCc1cnc[nH]1

InChI 1/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)/f/h21H

InChI_3D 1S/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)

AuxInfo 1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,5,10,6,7,8,9,25,20,19,21,22,23,24/E:(8,9)(10,11)(23,24)/F:m/E:m/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s6s9;s5d6;s18;;;s10s21d22d23;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-10.8846,.744,0;-12.0461,2.0329,0;-11.6314,.0711,0;-12.7928,1.36,0;;1.3131,.9519,0;-11.0957,1.7215,0;-12.5892,.3757,0;-.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;-7.9159,3.4211,0;.5007,1.5426,0;1.0014,0,0;-8.8671,3.7298,0;-10.2794,3.8032,0;-8.9406,2.3175,0;-9.61,3.0603,0;-13.3321,-.2937,0;-10.4088,.5904,0;-12.1495,2.5221,0;-11.5258,-.4176,0;-13.2679,1.5158,0;-.2944,-.4041,0;1.7888,1.1058,0;-10.6876,2.7624,0;-10.0181,2.0195,0;-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;-8.0702,2.9455,0;-7.7616,3.8967,0;.4999,2.0426,0;-8.9712,4.2188,0;

Duplicates CHEMBL104320_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t1.sdf

Formula	C₁₈H₂₆ClN₃O₂S
MW	383.94
InChIKey	GRHYWNWNKMYLMZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.5375
PSA	83.23
MR	103.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.13795
PM7_Total_Energy_ev	-4154.82302
PM7_Electronic_Energy_ev	-30651.90725
PM7_Dipole_Debye	9.44526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	422.25
PM7_COSMO_Volue_cubic_ang	469.76
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.713864190562204
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[8-(1~{H}-imidazol-5-yl)octyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCc1cnc[nH]1
InChI	1/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)/f/h21H
InChI_3D	1S/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)
AuxInfo	1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,5,10,6,7,8,9,25,20,19,21,22,23,24/E:(8,9)(10,11)(23,24)/F:m/E:m/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s6s9;s5d6;s18;;;s10s21d22d23;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-10.8846,.744,0;-12.0461,2.0329,0;-11.6314,.0711,0;-12.7928,1.36,0;;1.3131,.9519,0;-11.0957,1.7215,0;-12.5892,.3757,0;-.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;-7.9159,3.4211,0;.5007,1.5426,0;1.0014,0,0;-8.8671,3.7298,0;-10.2794,3.8032,0;-8.9406,2.3175,0;-9.61,3.0603,0;-13.3321,-.2937,0;-10.4088,.5904,0;-12.1495,2.5221,0;-11.5258,-.4176,0;-13.2679,1.5158,0;-.2944,-.4041,0;1.7888,1.1058,0;-10.6876,2.7624,0;-10.0181,2.0195,0;-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;-8.0702,2.9455,0;-7.7616,3.8967,0;.4999,2.0426,0;-8.9712,4.2188,0;
Duplicates	CHEMBL104320_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t1.sdf