CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105161_t1 (5362)

Formula C₂₀H₂₄N₄O₂S

MW 384.5

InChIKey DXRVTWFKLDNABL-QWOVJGMINA-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 1.50828

PM7_Total_Energy_ev -4291.80211

PM7_Electronic_Energy_ev -33087.16665

PM7_Dipole_Debye 6.30953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 417.83

PM7_COSMO_Volue_cubic_ang 465.73

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 2.7370569762225214

OPENEYE_Name 4-(1~{H}-imidazol-5-yl)-~{N}-[(4-phenylphenyl)methylsulfamoyl]butan-1-amine

SMILES c1ccc(cc1)c2ccc(cc2)CNS(=O)(=O)NCCCCc3cnc[nH]3

Canonical_SMILES O=S(=O)(NCc1ccc(cc1)c1ccccc1)NCCCCc1cnc[nH]1

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/h22H

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;s11s15;s10d11;s16;s20;;;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:-13.2262,3.3233,0;-12.4852,3.9949,0;-13.0207,2.3446,0;-11.5291,3.6846,0;-12.0646,2.0343,0;-9.6218,3.0657,0;-10.1573,1.4154,0;-8.6657,2.7555,0;-9.2012,1.1052,0;;1.3131,.9519,0;-11.3139,2.7028,0;-10.3627,2.3941,0;-8.4505,1.7736,0;-.3065,.9519,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-13.7018,3.4776,0;-12.5901,4.4838,0;-13.3926,2.0104,0;-11.1586,4.0204,0;-11.9619,1.545,0;-9.7266,3.5546,0;-10.5292,1.0813,0;-8.2952,3.0913,0;-9.0985,.6158,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.345,1.9406,0;-7.6537,.9894,0;-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;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;

Duplicates CHEMBL105161_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t1.sdf

Formula	C₂₀H₂₄N₄O₂S
MW	384.5
InChIKey	DXRVTWFKLDNABL-QWOVJGMINA-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	1.50828
PM7_Total_Energy_ev	-4291.80211
PM7_Electronic_Energy_ev	-33087.16665
PM7_Dipole_Debye	6.30953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	417.83
PM7_COSMO_Volue_cubic_ang	465.73
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	2.7370569762225214
OPENEYE_Name	4-(1~{H}-imidazol-5-yl)-~{N}-[(4-phenylphenyl)methylsulfamoyl]butan-1-amine
SMILES	c1ccc(cc1)c2ccc(cc2)CNS(=O)(=O)NCCCCc3cnc[nH]3
Canonical_SMILES	O=S(=O)(NCc1ccc(cc1)c1ccccc1)NCCCCc1cnc[nH]1
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/h22H
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;s11s15;s10d11;s16;s20;;;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:-13.2262,3.3233,0;-12.4852,3.9949,0;-13.0207,2.3446,0;-11.5291,3.6846,0;-12.0646,2.0343,0;-9.6218,3.0657,0;-10.1573,1.4154,0;-8.6657,2.7555,0;-9.2012,1.1052,0;;1.3131,.9519,0;-11.3139,2.7028,0;-10.3627,2.3941,0;-8.4505,1.7736,0;-.3065,.9519,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-13.7018,3.4776,0;-12.5901,4.4838,0;-13.3926,2.0104,0;-11.1586,4.0204,0;-11.9619,1.545,0;-9.7266,3.5546,0;-10.5292,1.0813,0;-8.2952,3.0913,0;-9.0985,.6158,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.345,1.9406,0;-7.6537,.9894,0;-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;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;
Duplicates	CHEMBL105161_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105161_t1.sdf