CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104139_p0 (4276)

Formula C₁₇H₁₈N₄S

MW 310.42

InChIKey IAALYUCAEIUARG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.6692

PSA 62.19

MR 93.962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.83437

PM7_Total_Energy_ev -3251.22732

PM7_Electronic_Energy_ev -24822.93093

PM7_Dipole_Debye 4.47233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.926

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 326.46

PM7_COSMO_Volue_cubic_ang 368.19

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 7.926

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 2.6732869174621

OPENEYE_Name ~{N},~{N}-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)ethanamine

SMILES c1cc-2c(nc1)Sc3c4c2nn(c4ccc3C)CCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHH/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;/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;6.2458,5.5856,0;7.4614,4.3518,0;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;5.7619,5.4598,0;6.7297,5.7114,0;6.1199,6.0695,0;7.5944,4.8338,0;7.3284,3.8698,0;7.9434,4.2189,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;

Duplicates CHEMBL104139_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p0.sdf

Formula	C₁₇H₁₈N₄S
MW	310.42
InChIKey	IAALYUCAEIUARG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.6692
PSA	62.19
MR	93.962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.83437
PM7_Total_Energy_ev	-3251.22732
PM7_Electronic_Energy_ev	-24822.93093
PM7_Dipole_Debye	4.47233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.926
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	326.46
PM7_COSMO_Volue_cubic_ang	368.19
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	7.926
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	2.6732869174621
OPENEYE_Name	~{N},~{N}-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)ethanamine
SMILES	c1cc-2c(nc1)Sc3c4c2nn(c4ccc3C)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHH/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;/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;6.2458,5.5856,0;7.4614,4.3518,0;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;5.7619,5.4598,0;6.7297,5.7114,0;6.1199,6.0695,0;7.5944,4.8338,0;7.3284,3.8698,0;7.9434,4.2189,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;
Duplicates	CHEMBL104139_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104139_p0.sdf