CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104717_t0 (4909)

Formula C₁₈H₂₇ClN₄O₂S

MW 398.95

InChIKey XAHIBJZUOHRECW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 9

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 3.97

logP 5.433

PSA 95.26

MR 106.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.26372

PM7_Total_Energy_ev -4354.29275

PM7_Electronic_Energy_ev -32639.24078

PM7_Dipole_Debye 9.08618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 438.96

PM7_COSMO_Volue_cubic_ang 481.93

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.867527507082153

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-8-(1~{H}-imidazol-4-yl)octan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCc1c[nH]cn1

InChI 1/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)

AuxInfo 1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,10,5,6,7,8,9,26,20,19,22,21,23,24,25/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:53nCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;d6s9;s5s6;s10;s18;;;s21s22d23d24;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;s20;s21;s22;/rC:-4.9517,-12.5836,0;-6.354,-11.5619,0;-5.5436,-13.396,0;-6.9459,-12.3744,0;;1.6196,0,0;-5.3599,-11.6707,0;-6.5437,-13.2955,0;.3065,-.9519,0;-4.771,-10.8624,0;-.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;-4.4044,-7.4178,0;1.3079,-.9519,0;.8072,.5907,0;-4.1822,-10.0542,0;-4.9932,-8.226,0;-5.5018,-9.5456,0;-3.6736,-8.7346,0;-4.5877,-9.1401,0;-7.1326,-14.1038,0;-4.4544,-12.6358,0;-6.5561,-11.1046,0;-5.3395,-13.8525,0;-7.443,-12.32,0;-.4756,.1543,0;2.0953,.1539,0;-5.1752,-10.568,0;-4.3669,-11.1569,0;.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;-4.0003,-7.7122,0;-4.8085,-7.1234,0;.8064,1.0907,0;-3.685,-10.1071,0;-5.4904,-8.1731,0;

Duplicates CHEMBL104717_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t0.sdf

Formula	C₁₈H₂₇ClN₄O₂S
MW	398.95
InChIKey	XAHIBJZUOHRECW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	9
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	3.97
logP	5.433
PSA	95.26
MR	106.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.26372
PM7_Total_Energy_ev	-4354.29275
PM7_Electronic_Energy_ev	-32639.24078
PM7_Dipole_Debye	9.08618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	438.96
PM7_COSMO_Volue_cubic_ang	481.93
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.867527507082153
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-8-(1~{H}-imidazol-4-yl)octan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCc1c[nH]cn1
InChI	1/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)
AuxInfo	1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,10,5,6,7,8,9,26,20,19,22,21,23,24,25/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:53nCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;d6s9;s5s6;s10;s18;;;s21s22d23d24;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;s20;s21;s22;/rC:-4.9517,-12.5836,0;-6.354,-11.5619,0;-5.5436,-13.396,0;-6.9459,-12.3744,0;;1.6196,0,0;-5.3599,-11.6707,0;-6.5437,-13.2955,0;.3065,-.9519,0;-4.771,-10.8624,0;-.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;-4.4044,-7.4178,0;1.3079,-.9519,0;.8072,.5907,0;-4.1822,-10.0542,0;-4.9932,-8.226,0;-5.5018,-9.5456,0;-3.6736,-8.7346,0;-4.5877,-9.1401,0;-7.1326,-14.1038,0;-4.4544,-12.6358,0;-6.5561,-11.1046,0;-5.3395,-13.8525,0;-7.443,-12.32,0;-.4756,.1543,0;2.0953,.1539,0;-5.1752,-10.568,0;-4.3669,-11.1569,0;.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;-4.0003,-7.7122,0;-4.8085,-7.1234,0;.8064,1.0907,0;-3.685,-10.1071,0;-5.4904,-8.1731,0;
Duplicates	CHEMBL104717_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t0.sdf