CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100203 (224)

Formula C₁₁H₁₂N₂S₂

MW 236.35

InChIKey LQNRJKXALVHLGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

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 2.48

logP 3.3711

PSA 71.36

MR 66.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.50766

PM7_Total_Energy_ev -2238.20605

PM7_Electronic_Energy_ev -14474.22056

PM7_Dipole_Debye 3.04709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 240.22

PM7_COSMO_Volue_cubic_ang 267.41

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 2.5303961918100573

OPENEYE_Name 3,10,12-trimethyl-8,11-dithia-3,4-diazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4,9-tetraene

SMILES c1c2c(n(n1)C)-c3c(c(sc3C)C)SC2

Canonical_SMILES Cc1sc(c2c1c1c(CS2)cnn1C)C

InChI 1/C11H12N2S2/c1-6-9-10-8(4-12-13(10)3)5-14-11(9)7(2)15-6/h4H,5H2,1-3H3

InChI_3D 1S/C11H12N2S2/c1-6-9-10-8(4-12-13(10)3)5-14-11(9)7(2)15-6/h4H,5H2,1-3H3

AuxInfo 1/0/N:9,10,11,1,8,6,7,3,2,5,4,12,13,15,14/rA:27nCCCCCCCCCCCNNSSHHHHHHHHHHHH/rB:;s1;s2;s2d3;d2;d4;s3;s6;s7;;d1;s5s11s12;s6s7;s4s8;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.1055,1.0028,0;-2.6042,.3489,0;-1.0917,1.2125,0;-3.1084,1.2125,0;-1.5959,.3392,0;-3.2698,-.3975,0;-4.0855,.9998,0;-1.5931,2.0865,0;-3.0571,-1.3746,0;-4.8318,1.6654,0;-1.1293,-1.3882,0;;-.9213,-.4101,0;-4.1854,.0047,0;-2.6014,2.0865,0;.2661,1.3374,0;-1.6795,2.579,0;-1.1229,2.2566,0;-3.5457,-1.481,0;-2.5685,-1.2683,0;-2.9508,-1.8632,0;-5.1646,1.2922,0;-4.4991,2.0385,0;-5.205,1.9982,0;-1.6183,-1.2842,0;-.6402,-1.4922,0;-1.2333,-1.8773,0;

Duplicates CHEMBL100203

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.sdf

Formula	C₁₁H₁₂N₂S₂
MW	236.35
InChIKey	LQNRJKXALVHLGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
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	2.48
logP	3.3711
PSA	71.36
MR	66.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.50766
PM7_Total_Energy_ev	-2238.20605
PM7_Electronic_Energy_ev	-14474.22056
PM7_Dipole_Debye	3.04709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	240.22
PM7_COSMO_Volue_cubic_ang	267.41
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	2.5303961918100573
OPENEYE_Name	3,10,12-trimethyl-8,11-dithia-3,4-diazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4,9-tetraene
SMILES	c1c2c(n(n1)C)-c3c(c(sc3C)C)SC2
Canonical_SMILES	Cc1sc(c2c1c1c(CS2)cnn1C)C
InChI	1/C11H12N2S2/c1-6-9-10-8(4-12-13(10)3)5-14-11(9)7(2)15-6/h4H,5H2,1-3H3
InChI_3D	1S/C11H12N2S2/c1-6-9-10-8(4-12-13(10)3)5-14-11(9)7(2)15-6/h4H,5H2,1-3H3
AuxInfo	1/0/N:9,10,11,1,8,6,7,3,2,5,4,12,13,15,14/rA:27nCCCCCCCCCCCNNSSHHHHHHHHHHHH/rB:;s1;s2;s2d3;d2;d4;s3;s6;s7;;d1;s5s11s12;s6s7;s4s8;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.1055,1.0028,0;-2.6042,.3489,0;-1.0917,1.2125,0;-3.1084,1.2125,0;-1.5959,.3392,0;-3.2698,-.3975,0;-4.0855,.9998,0;-1.5931,2.0865,0;-3.0571,-1.3746,0;-4.8318,1.6654,0;-1.1293,-1.3882,0;;-.9213,-.4101,0;-4.1854,.0047,0;-2.6014,2.0865,0;.2661,1.3374,0;-1.6795,2.579,0;-1.1229,2.2566,0;-3.5457,-1.481,0;-2.5685,-1.2683,0;-2.9508,-1.8632,0;-5.1646,1.2922,0;-4.4991,2.0385,0;-5.205,1.9982,0;-1.6183,-1.2842,0;-.6402,-1.4922,0;-1.2333,-1.8773,0;
Duplicates	CHEMBL100203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.sdf