CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104365_t1 (4532)

Formula C₁₄H₂₀N₄O₂S

MW 308.4

InChIKey DKBPZELZTXZXGH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

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 1.38

logP 3.2192

PSA 95.26

MR 81.8361

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.72975

PM7_Total_Energy_ev -3501.00968

PM7_Electronic_Energy_ev -24359.50081

PM7_Dipole_Debye 6.19167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 339.33

PM7_COSMO_Volue_cubic_ang 372.65

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 2.5170517906926873

OPENEYE_Name ~{N}-(benzylsulfamoyl)-4-(1~{H}-imidazol-5-yl)butan-1-amine

SMILES c1ccc(cc1)CNS(=O)(=O)NCCCCc2cnc[nH]2

Canonical_SMILES O=S(=O)(NCc1ccccc1)NCCCCc1cnc[nH]1

InChI 1/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)/f/h16H

InChI_3D 1S/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,12,13,4,5,11,14,10,6,7,8,9,16,15,18,17,19,20,21/E:(2,3)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;s9;s11;s12;s13;s7s9;s6d7;s10;s14;;;s17s18d19d20;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:-10.3627,2.3941,0;-9.6218,3.0657,0;-10.1573,1.4154,0;-8.6657,2.7555,0;-9.2012,1.1052,0;;1.3131,.9519,0;-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;-10.8383,2.5485,0;-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 CHEMBL104365_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t1.sdf

Formula	C₁₄H₂₀N₄O₂S
MW	308.4
InChIKey	DKBPZELZTXZXGH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
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	1.38
logP	3.2192
PSA	95.26
MR	81.8361
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.72975
PM7_Total_Energy_ev	-3501.00968
PM7_Electronic_Energy_ev	-24359.50081
PM7_Dipole_Debye	6.19167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	339.33
PM7_COSMO_Volue_cubic_ang	372.65
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	2.5170517906926873
OPENEYE_Name	~{N}-(benzylsulfamoyl)-4-(1~{H}-imidazol-5-yl)butan-1-amine
SMILES	c1ccc(cc1)CNS(=O)(=O)NCCCCc2cnc[nH]2
Canonical_SMILES	O=S(=O)(NCc1ccccc1)NCCCCc1cnc[nH]1
InChI	1/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)/f/h16H
InChI_3D	1S/C14H20N4O2S/c19-21(20,18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-15-12-16-14/h1-3,6-7,11-12,17-18H,4-5,8-10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,12,13,4,5,11,14,10,6,7,8,9,16,15,18,17,19,20,21/E:(2,3)(6,7)(19,20)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;s9;s11;s12;s13;s7s9;s6d7;s10;s14;;;s17s18d19d20;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:-10.3627,2.3941,0;-9.6218,3.0657,0;-10.1573,1.4154,0;-8.6657,2.7555,0;-9.2012,1.1052,0;;1.3131,.9519,0;-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;-10.8383,2.5485,0;-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	CHEMBL104365_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104365_t1.sdf