CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102162 (2326)

Formula C₁₃H₁₆N₂S

MW 232.34

InChIKey VKRDNTSVDLMMFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.2541

PSA 46.06

MR 69.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.61694

PM7_Total_Energy_ev -2361.74599

PM7_Electronic_Energy_ev -16579.01806

PM7_Dipole_Debye 3.9349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 246.8

PM7_COSMO_Volue_cubic_ang 282.96

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.2663811465282926

OPENEYE_Name 3,11,13-trimethyl-12-thia-3,5-diazatricyclo[8.3.0.0^{2,6}]trideca-1(13),2(6),4,10-tetraene

SMILES c1nc2c(n1C)-c3c(c(sc3C)C)CCC2

Canonical_SMILES Cc1sc(c2c1c1c(CCC2)ncn1C)C

InChI 1/C13H16N2S/c1-8-10-5-4-6-11-13(15(3)7-14-11)12(10)9(2)16-8/h7H,4-6H2,1-3H3

InChI_3D 1S/C13H16N2S/c1-8-10-5-4-6-11-13(15(3)7-14-11)12(10)9(2)16-8/h7H,4-6H2,1-3H3

AuxInfo 1/0/N:12,11,13,10,8,9,1,7,6,3,5,2,4,14,15,16/rA:32nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:;s2;s2;d4;d2;d3;s3;s5;s8s9;s6;s7;;d1s5;s1s4s13;s6s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.019,-2.8023,0;.5121,-2.2129,0;1.1461,-1.4195,0;-.4879,-2.2137,0;-1.1263,-1.4261,0;1.0708,-3.0611,0;2.0965,-1.7773,0;.9159,-.4326,0;-.9097,-.4394,0;;.7186,-3.997,0;2.9316,-1.2271,0;-.6807,-3.9974,0;-2.0725,-1.7898,0;-1.0396,-3.064,0;2.0502,-2.7917,0;-2.4074,-3.1172,0;1.0239,.0556,0;1.4159,-.4298,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;2.6565,-.8096,0;3.2066,-1.6447,0;3.3491,-.9521,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;

Duplicates CHEMBL102162

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102162.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102162.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102162.sdf

Formula	C₁₃H₁₆N₂S
MW	232.34
InChIKey	VKRDNTSVDLMMFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.2541
PSA	46.06
MR	69.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.61694
PM7_Total_Energy_ev	-2361.74599
PM7_Electronic_Energy_ev	-16579.01806
PM7_Dipole_Debye	3.9349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	246.8
PM7_COSMO_Volue_cubic_ang	282.96
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.2663811465282926
OPENEYE_Name	3,11,13-trimethyl-12-thia-3,5-diazatricyclo[8.3.0.0^{2,6}]trideca-1(13),2(6),4,10-tetraene
SMILES	c1nc2c(n1C)-c3c(c(sc3C)C)CCC2
Canonical_SMILES	Cc1sc(c2c1c1c(CCC2)ncn1C)C
InChI	1/C13H16N2S/c1-8-10-5-4-6-11-13(15(3)7-14-11)12(10)9(2)16-8/h7H,4-6H2,1-3H3
InChI_3D	1S/C13H16N2S/c1-8-10-5-4-6-11-13(15(3)7-14-11)12(10)9(2)16-8/h7H,4-6H2,1-3H3
AuxInfo	1/0/N:12,11,13,10,8,9,1,7,6,3,5,2,4,14,15,16/rA:32nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:;s2;s2;d4;d2;d3;s3;s5;s8s9;s6;s7;;d1s5;s1s4s13;s6s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.019,-2.8023,0;.5121,-2.2129,0;1.1461,-1.4195,0;-.4879,-2.2137,0;-1.1263,-1.4261,0;1.0708,-3.0611,0;2.0965,-1.7773,0;.9159,-.4326,0;-.9097,-.4394,0;;.7186,-3.997,0;2.9316,-1.2271,0;-.6807,-3.9974,0;-2.0725,-1.7898,0;-1.0396,-3.064,0;2.0502,-2.7917,0;-2.4074,-3.1172,0;1.0239,.0556,0;1.4159,-.4298,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;2.6565,-.8096,0;3.2066,-1.6447,0;3.3491,-.9521,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;
Duplicates	CHEMBL102162
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102162.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102162.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102162.sdf