CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34620 (11118)

Formula C₁₀H₆N₂OS₂

MW 234.29

InChIKey FBQQHUGEACOBDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.5746

PSA 99.33

MR 64.034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.22196

PM7_Total_Energy_ev -2329.77762

PM7_Electronic_Energy_ev -12974.96577

PM7_Dipole_Debye 5.41695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.91

PM7_COSMO_Area_square_ang 231.6

PM7_COSMO_Volue_cubic_ang 245.35

PM7_Electron_Affinity_ev 1.91

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -5.6285

PM7_Electronigativity_ev 5.6285

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 4.259783817399489

OPENEYE_Name 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one

SMILES c1cc2c(cc1C)nc3c(n2)sc(=O)s3

Canonical_SMILES Cc1ccc2c(c1)nc1c(n2)sc(=O)s1

InChI 1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

InChI_3D 1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,11,12,13,14,15/rA:21nCCCCCCCCCCNNOSSHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s5d7;s6d8;d9;s7s9;s8s9;s1;s2;s3;s10;s10;s10;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;5.0234,-.5047,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6037,-1.5046,0;6.0234,-.505,0;4.4313,.3108,0;4.4307,-1.3199,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;

Duplicates ChEBI34620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34620.sdf

Formula	C₁₀H₆N₂OS₂
MW	234.29
InChIKey	FBQQHUGEACOBDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.5746
PSA	99.33
MR	64.034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.22196
PM7_Total_Energy_ev	-2329.77762
PM7_Electronic_Energy_ev	-12974.96577
PM7_Dipole_Debye	5.41695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.91
PM7_COSMO_Area_square_ang	231.6
PM7_COSMO_Volue_cubic_ang	245.35
PM7_Electron_Affinity_ev	1.91
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-5.6285
PM7_Electronigativity_ev	5.6285
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	4.259783817399489
OPENEYE_Name	6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one
SMILES	c1cc2c(cc1C)nc3c(n2)sc(=O)s3
Canonical_SMILES	Cc1ccc2c(c1)nc1c(n2)sc(=O)s1
InChI	1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3
InChI_3D	1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,11,12,13,14,15/rA:21nCCCCCCCCCCNNOSSHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s5d7;s6d8;d9;s7s9;s8s9;s1;s2;s3;s10;s10;s10;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;5.0234,-.5047,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6037,-1.5046,0;6.0234,-.505,0;4.4313,.3108,0;4.4307,-1.3199,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;
Duplicates	ChEBI34620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34620.sdf