CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107073_t0 (7513)

Formula C₂₀H₃₁ClN₄O₂S

MW 427

InChIKey QPAMPWHQHSLCJY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 11

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 4.96

logP 6.2132

PSA 95.26

MR 115.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.59107

PM7_Total_Energy_ev -4654.17674

PM7_Electronic_Energy_ev -35942.50424

PM7_Dipole_Debye 5.37228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 476.19

PM7_COSMO_Volue_cubic_ang 522.16

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.847021988089785

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-10-(1~{H}-imidazol-4-yl)decan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCCCc1nc[nH]c1

InChI 1/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)

AuxInfo 1/1/N:15,16,14,17,13,18,12,19,11,1,2,3,4,20,10,5,6,7,8,9,28,22,21,24,23,25,26,27/E:(10,11)(12,13)(26,27)/F:m/E:m/CRV:28.6/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;d6s9;s5s6;s10;s20;;;s23s24d25d26;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;s19;s20;s20;s22;s23;s24;/rC:-6.1294,-14.2001,0;-7.5317,-13.1784,0;-6.7214,-15.0125,0;-8.1236,-13.9908,0;;1.6196,0,0;-6.5376,-13.2871,0;-7.7215,-14.912,0;.3065,-.9519,0;-5.9488,-12.4789,0;-.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;-4.9932,-8.226,0;-5.5821,-9.0343,0;1.3079,-.9519,0;.8072,.5907,0;-5.3599,-11.6707,0;-6.1709,-9.8425,0;-6.6795,-11.1621,0;-4.8513,-10.3511,0;-5.7654,-10.7566,0;-8.3103,-15.7203,0;-5.6322,-14.2523,0;-7.7338,-12.7211,0;-6.5172,-15.469,0;-8.6207,-13.9365,0;-.4756,.1543,0;2.0953,.1539,0;-6.3529,-12.1845,0;-5.5446,-12.7733,0;.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;-4.5891,-8.5205,0;-5.3973,-7.9316,0;-5.178,-9.3287,0;-5.9862,-8.7398,0;.8064,1.0907,0;-4.8627,-11.7236,0;-6.6681,-9.7896,0;

Duplicates CHEMBL107073_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t0.sdf

Formula	C₂₀H₃₁ClN₄O₂S
MW	427
InChIKey	QPAMPWHQHSLCJY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	11
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	4.96
logP	6.2132
PSA	95.26
MR	115.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.59107
PM7_Total_Energy_ev	-4654.17674
PM7_Electronic_Energy_ev	-35942.50424
PM7_Dipole_Debye	5.37228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	476.19
PM7_COSMO_Volue_cubic_ang	522.16
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.847021988089785
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-10-(1~{H}-imidazol-4-yl)decan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCCCc1nc[nH]c1
InChI	1/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)
AuxInfo	1/1/N:15,16,14,17,13,18,12,19,11,1,2,3,4,20,10,5,6,7,8,9,28,22,21,24,23,25,26,27/E:(10,11)(12,13)(26,27)/F:m/E:m/CRV:28.6/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;d6s9;s5s6;s10;s20;;;s23s24d25d26;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;s19;s20;s20;s22;s23;s24;/rC:-6.1294,-14.2001,0;-7.5317,-13.1784,0;-6.7214,-15.0125,0;-8.1236,-13.9908,0;;1.6196,0,0;-6.5376,-13.2871,0;-7.7215,-14.912,0;.3065,-.9519,0;-5.9488,-12.4789,0;-.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;-4.9932,-8.226,0;-5.5821,-9.0343,0;1.3079,-.9519,0;.8072,.5907,0;-5.3599,-11.6707,0;-6.1709,-9.8425,0;-6.6795,-11.1621,0;-4.8513,-10.3511,0;-5.7654,-10.7566,0;-8.3103,-15.7203,0;-5.6322,-14.2523,0;-7.7338,-12.7211,0;-6.5172,-15.469,0;-8.6207,-13.9365,0;-.4756,.1543,0;2.0953,.1539,0;-6.3529,-12.1845,0;-5.5446,-12.7733,0;.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;-4.5891,-8.5205,0;-5.3973,-7.9316,0;-5.178,-9.3287,0;-5.9862,-8.7398,0;.8064,1.0907,0;-4.8627,-11.7236,0;-6.6681,-9.7896,0;
Duplicates	CHEMBL107073_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t0.sdf