CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105161_t0 (5361)

Formula C₂₀H₂₄N₄O₂S

MW 384.5

InChIKey DXRVTWFKLDNABL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

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 3.24

logP 4.8862

PSA 95.26

MR 107.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.66608

PM7_Total_Energy_ev -4291.67763

PM7_Electronic_Energy_ev -32872.45837

PM7_Dipole_Debye 3.93084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 418.61

PM7_COSMO_Volue_cubic_ang 465.71

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.7629225208945107

OPENEYE_Name 4-(1~{H}-imidazol-4-yl)-~{N}-[(4-phenylphenyl)methylsulfamoyl]butan-1-amine

SMILES c1ccc(cc1)c2ccc(cc2)CNS(=O)(=O)NCCCCc3c[nH]cn3

Canonical_SMILES O=S(=O)(NCc1ccc(cc1)c1ccccc1)NCCCCc1c[nH]cn1

InChI 1/C20H24N4O2S/c25-27(26,23-13-5-4-8-20-15-21-16-22-20)24-14-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,15-16,23-24H,4-5,8,13-14H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H24N4O2S/c25-27(26,23-13-5-4-8-20-15-21-16-22-20)24-14-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,15-16,23-24H,4-5,8,13-14H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,18,19,4,5,17,8,9,6,7,20,16,10,11,14,12,13,15,22,21,24,23,25,26,27/E:(2,3)(6,7)(9,10)(11,12)(25,26)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;d10;s14;s15;s17;s18;s19;d11s15;s10s11;s16;s20;;;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:-5.961,-12.4957,0;-6.3692,-11.5828,0;-4.9669,-12.6045,0;-5.7773,-10.7703,0;-4.375,-11.792,0;-4.5965,-9.1497,0;-3.1942,-10.1713,0;-4.0046,-8.3372,0;-2.6023,-9.3589,0;;1.6196,0,0;-4.7772,-10.8708,0;-4.1883,-10.0626,0;-3.0045,-8.4377,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-6.2554,-12.8998,0;-6.8665,-11.5306,0;-4.7648,-13.0618,0;-5.9814,-10.3139,0;-3.8779,-11.8464,0;-5.0938,-9.0975,0;-2.9921,-10.6287,0;-4.2087,-7.8808,0;-2.1052,-9.4133,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.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;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;

Duplicates CHEMBL105161_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t0.sdf

Formula	C₂₀H₂₄N₄O₂S
MW	384.5
InChIKey	DXRVTWFKLDNABL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
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	3.24
logP	4.8862
PSA	95.26
MR	107.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.66608
PM7_Total_Energy_ev	-4291.67763
PM7_Electronic_Energy_ev	-32872.45837
PM7_Dipole_Debye	3.93084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	418.61
PM7_COSMO_Volue_cubic_ang	465.71
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.7629225208945107
OPENEYE_Name	4-(1~{H}-imidazol-4-yl)-~{N}-[(4-phenylphenyl)methylsulfamoyl]butan-1-amine
SMILES	c1ccc(cc1)c2ccc(cc2)CNS(=O)(=O)NCCCCc3c[nH]cn3
Canonical_SMILES	O=S(=O)(NCc1ccc(cc1)c1ccccc1)NCCCCc1c[nH]cn1
InChI	1/C20H24N4O2S/c25-27(26,23-13-5-4-8-20-15-21-16-22-20)24-14-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,15-16,23-24H,4-5,8,13-14H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H24N4O2S/c25-27(26,23-13-5-4-8-20-15-21-16-22-20)24-14-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,15-16,23-24H,4-5,8,13-14H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,18,19,4,5,17,8,9,6,7,20,16,10,11,14,12,13,15,22,21,24,23,25,26,27/E:(2,3)(6,7)(9,10)(11,12)(25,26)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;d10;s14;s15;s17;s18;s19;d11s15;s10s11;s16;s20;;;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:-5.961,-12.4957,0;-6.3692,-11.5828,0;-4.9669,-12.6045,0;-5.7773,-10.7703,0;-4.375,-11.792,0;-4.5965,-9.1497,0;-3.1942,-10.1713,0;-4.0046,-8.3372,0;-2.6023,-9.3589,0;;1.6196,0,0;-4.7772,-10.8708,0;-4.1883,-10.0626,0;-3.0045,-8.4377,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;-6.2554,-12.8998,0;-6.8665,-11.5306,0;-4.7648,-13.0618,0;-5.9814,-10.3139,0;-3.8779,-11.8464,0;-5.0938,-9.0975,0;-2.9921,-10.6287,0;-4.2087,-7.8808,0;-2.1052,-9.4133,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.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;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;
Duplicates	CHEMBL105161_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t0.sdf