CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105495_t0 (5701)

Formula C₁₇H₂₅ClN₄O₂S

MW 384.92

InChIKey BGMIWORIAHINBP-LILDFLRNNA-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 -42.67096

PM7_Total_Energy_ev -4204.31284

PM7_Electronic_Energy_ev -30626.11735

PM7_Dipole_Debye 7.52712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 421.3

PM7_COSMO_Volue_cubic_ang 458.7

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.8632656695156693

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

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCc1c[nH]cn1

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/h19H

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;d6s9;s5s6;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;s19;s20;s21;/rC:-4.3629,-11.7754,0;-5.7651,-10.7537,0;-4.9548,-12.5878,0;-6.3571,-11.5661,0;;1.6196,0,0;-4.771,-10.8624,0;-5.9549,-12.4873,0;.3065,-.9519,0;-4.1822,-10.0542,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;-3.8155,-6.6096,0;1.3079,-.9519,0;.8072,.5907,0;-3.5933,-9.246,0;-4.4044,-7.4178,0;-4.9129,-8.7374,0;-3.0848,-7.9264,0;-3.9988,-8.3319,0;-6.5437,-13.2955,0;-3.8656,-11.8276,0;-5.9672,-10.2964,0;-4.7507,-13.0442,0;-6.8541,-11.5117,0;-.4756,.1543,0;2.0953,.1539,0;-4.5863,-9.7598,0;-3.7781,-10.3486,0;.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;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-3.4114,-6.904,0;-4.2196,-6.3151,0;.8064,1.0907,0;-3.0961,-9.2989,0;-4.9016,-7.3649,0;

Duplicates CHEMBL105495_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t0.sdf

Formula	C₁₇H₂₅ClN₄O₂S
MW	384.92
InChIKey	BGMIWORIAHINBP-LILDFLRNNA-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	-42.67096
PM7_Total_Energy_ev	-4204.31284
PM7_Electronic_Energy_ev	-30626.11735
PM7_Dipole_Debye	7.52712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	421.3
PM7_COSMO_Volue_cubic_ang	458.7
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.8632656695156693
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-7-(1~{H}-imidazol-4-yl)heptan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCc1c[nH]cn1
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/h19H
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;d6s9;s5s6;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;s19;s20;s21;/rC:-4.3629,-11.7754,0;-5.7651,-10.7537,0;-4.9548,-12.5878,0;-6.3571,-11.5661,0;;1.6196,0,0;-4.771,-10.8624,0;-5.9549,-12.4873,0;.3065,-.9519,0;-4.1822,-10.0542,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;-3.8155,-6.6096,0;1.3079,-.9519,0;.8072,.5907,0;-3.5933,-9.246,0;-4.4044,-7.4178,0;-4.9129,-8.7374,0;-3.0848,-7.9264,0;-3.9988,-8.3319,0;-6.5437,-13.2955,0;-3.8656,-11.8276,0;-5.9672,-10.2964,0;-4.7507,-13.0442,0;-6.8541,-11.5117,0;-.4756,.1543,0;2.0953,.1539,0;-4.5863,-9.7598,0;-3.7781,-10.3486,0;.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;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-3.4114,-6.904,0;-4.2196,-6.3151,0;.8064,1.0907,0;-3.0961,-9.2989,0;-4.9016,-7.3649,0;
Duplicates	CHEMBL105495_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105495_t0.sdf