CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187032 (101491)

Formula C₁₂H₁₂N₂OS₂

MW 264.36

InChIKey JCYHQSOLTRRNNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 2.46

PSA 77.12

MR 78.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.37817

PM7_Total_Energy_ev -2654.72661

PM7_Electronic_Energy_ev -17249.17421

PM7_Dipole_Debye 2.05794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 268.76

PM7_COSMO_Volue_cubic_ang 292.38

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.563154177545692

OPENEYE_Name 9-methoxy-2-methylsulfanyl-4~{H}-[1,3]thiazino[6,5-b]indole

SMILES c1ccc2c(c1)c3c(n2OC)SC(=NC3)SC

Canonical_SMILES CSC1=NCc2c(S1)n(OC)c1c2cccc1

InChI 1/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3

InChI_3D 1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,10,5,6,7,8,9,13,14,15,17,16/rA:29nCCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;;d9s10;s7s8;s11s14;s8s9;s9s12;s1;s2;s3;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-1.6128,2.649,0;-6.5939,-.4993,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-2.4782,2.1478,0;-4.2648,.7681,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.2284,-1.4151,0;-3.8412,-1.612,0;-1.8634,3.0817,0;-1.3622,2.2163,0;-1.1802,2.8996,0;-6.2244,-.8361,0;-6.9308,-.8688,0;-6.9634,-.1625,0;

Duplicates ChEBI187032

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187032.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187032.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187032.sdf

Formula	C₁₂H₁₂N₂OS₂
MW	264.36
InChIKey	JCYHQSOLTRRNNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	2.46
PSA	77.12
MR	78.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.37817
PM7_Total_Energy_ev	-2654.72661
PM7_Electronic_Energy_ev	-17249.17421
PM7_Dipole_Debye	2.05794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	268.76
PM7_COSMO_Volue_cubic_ang	292.38
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.563154177545692
OPENEYE_Name	9-methoxy-2-methylsulfanyl-4~{H}-[1,3]thiazino[6,5-b]indole
SMILES	c1ccc2c(c1)c3c(n2OC)SC(=NC3)SC
Canonical_SMILES	CSC1=NCc2c(S1)n(OC)c1c2cccc1
InChI	1/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3
InChI_3D	1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,10,5,6,7,8,9,13,14,15,17,16/rA:29nCCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;;d9s10;s7s8;s11s14;s8s9;s9s12;s1;s2;s3;s4;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-1.6128,2.649,0;-6.5939,-.4993,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-2.4782,2.1478,0;-4.2648,.7681,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.2284,-1.4151,0;-3.8412,-1.612,0;-1.8634,3.0817,0;-1.3622,2.2163,0;-1.1802,2.8996,0;-6.2244,-.8361,0;-6.9308,-.8688,0;-6.9634,-.1625,0;
Duplicates	ChEBI187032
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187032.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187032.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187032.sdf