CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104139_p7 (4277)

Formula C₁₇H₁₉N₄S

MW 311.42

InChIKey IAALYUCAEIUARG-LXBZNVCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 2.2521

PSA 63.39

MR 95.2197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.7302

PM7_Total_Energy_ev -3258.09765

PM7_Electronic_Energy_ev -25139.97223

PM7_Dipole_Debye 24.18469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -4.259

PM7_COSMO_Area_square_ang 331.51

PM7_COSMO_Volue_cubic_ang 371.08

PM7_Electron_Affinity_ev 4.259

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 5.932

PM7_Global_Hardness_ev 2.966

PM7_Global_Softness_ev 0.33715441672285906

PM7_Chemical_Potential_ev -7.225

PM7_Electronigativity_ev 7.225

PM7_Back_Donation_Energy_ev -0.7415

PM7_Electrophilicity_ev 8.799835637221848

OPENEYE_Name dimethyl-[2-(10-methyl-8-thia-6,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl]ammonium

SMILES c1cc-2c(nc1)Sc3c4c2nn(c4ccc3C)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1nc2c3c1ccc(c3sc1c2cccn1)C)C

InChI 1/C17H18N4S/c1-11-6-7-13-14-15(19-21(13)10-9-20(2)3)12-5-4-8-18-17(12)22-16(11)14/h4-8H,9-10H2,1-3H3/p+1/fC17H19N4S/h20H/q+1

InChI_3D 1S/C17H18N4S/c1-11-6-7-13-14-15(19-21(13)10-9-20(2)3)12-5-4-8-18-17(12)22-16(11)14/h4-8H,9-10H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,17,16,8,7,9,6,11,10,12,18,19,21,20,22/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNN+SHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;s6s7;d7;s8;;;;s16;d5s12;d11;s9s16s19;s14s15s17;s10s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:0,1.007,0;.8691,1.5157,0;5.223,.0004,0;5.2226,1.0098,0;;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;3.4786,-.0002,0;2.6048,1.5144,0;1.7395,0,0;4.3472,-1.5018,0;5.7956,5.3301,0;7.2097,5.3197,0;5.0728,3.2141,0;5.7851,3.9159,0;.8691,-.4983,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;2.6073,-.4996,0;-.4338,1.2557,0;.8691,2.0157,0;5.6558,-.25,0;5.6544,1.2619,0;-.4326,-.2507,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;5.4394,4.9792,0;6.1517,5.681,0;5.4446,5.6863,0;6.8588,5.6758,0;7.5607,4.9635,0;7.5659,5.6706,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;6.8484,4.2616,0;

Duplicates CHEMBL104139_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p7.sdf

Formula	C₁₇H₁₉N₄S
MW	311.42
InChIKey	IAALYUCAEIUARG-LXBZNVCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	2.2521
PSA	63.39
MR	95.2197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.7302
PM7_Total_Energy_ev	-3258.09765
PM7_Electronic_Energy_ev	-25139.97223
PM7_Dipole_Debye	24.18469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-4.259
PM7_COSMO_Area_square_ang	331.51
PM7_COSMO_Volue_cubic_ang	371.08
PM7_Electron_Affinity_ev	4.259
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	5.932
PM7_Global_Hardness_ev	2.966
PM7_Global_Softness_ev	0.33715441672285906
PM7_Chemical_Potential_ev	-7.225
PM7_Electronigativity_ev	7.225
PM7_Back_Donation_Energy_ev	-0.7415
PM7_Electrophilicity_ev	8.799835637221848
OPENEYE_Name	dimethyl-[2-(10-methyl-8-thia-6,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl]ammonium
SMILES	c1cc-2c(nc1)Sc3c4c2nn(c4ccc3C)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1nc2c3c1ccc(c3sc1c2cccn1)C)C
InChI	1/C17H18N4S/c1-11-6-7-13-14-15(19-21(13)10-9-20(2)3)12-5-4-8-18-17(12)22-16(11)14/h4-8H,9-10H2,1-3H3/p+1/fC17H19N4S/h20H/q+1
InChI_3D	1S/C17H18N4S/c1-11-6-7-13-14-15(19-21(13)10-9-20(2)3)12-5-4-8-18-17(12)22-16(11)14/h4-8H,9-10H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,17,16,8,7,9,6,11,10,12,18,19,21,20,22/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNN+SHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;s6s7;d7;s8;;;;s16;d5s12;d11;s9s16s19;s14s15s17;s10s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:0,1.007,0;.8691,1.5157,0;5.223,.0004,0;5.2226,1.0098,0;;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;3.4786,-.0002,0;2.6048,1.5144,0;1.7395,0,0;4.3472,-1.5018,0;5.7956,5.3301,0;7.2097,5.3197,0;5.0728,3.2141,0;5.7851,3.9159,0;.8691,-.4983,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;2.6073,-.4996,0;-.4338,1.2557,0;.8691,2.0157,0;5.6558,-.25,0;5.6544,1.2619,0;-.4326,-.2507,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;5.4394,4.9792,0;6.1517,5.681,0;5.4446,5.6863,0;6.8588,5.6758,0;7.5607,4.9635,0;7.5659,5.6706,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;6.8484,4.2616,0;
Duplicates	CHEMBL104139_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p7.sdf