CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188256 (2530220)

Formula C₁₂H₁₀N₂O₂S

MW 246.28

InChIKey WZGYSHQFBZGOMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.9074

PSA 94.56

MR 66.1828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.40813

PM7_Total_Energy_ev -2748.44826

PM7_Electronic_Energy_ev -17025.05034

PM7_Dipole_Debye 8.31744

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 245.79

PM7_COSMO_Volue_cubic_ang 264.18

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.977705118411001

OPENEYE_Name 5,5-dioxodibenzothiophene-2,8-diamine

SMILES c1cc2c(cc1N)-c3cc(ccc3S2(=O)=O)N

Canonical_SMILES Nc1ccc2c(c1)c1cc(N)ccc1S2(=O)=O

InChI 1/C12H10N2O2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)17(11,15)16/h1-6H,13-14H2

InChI_3D 1S/C12H10N2O2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)17(11,15)16/h1-6H,13-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:17.6/rA:27nCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;s9;s10;;;s11s12d15d16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;/rC:;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;-.8719,-2.2525,0;5.7818,-2.2976,0;1.796,1.8638,0;3.1351,1.8657,0;2.4666,1.122,0;-.4884,.107,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.7201,-2.7289,0;-1.3604,-2.1457,0;6.2718,-2.1981,0;5.6229,-2.7716,0;

Duplicates CHEMBL5188256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188256.sdf

Formula	C₁₂H₁₀N₂O₂S
MW	246.28
InChIKey	WZGYSHQFBZGOMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.9074
PSA	94.56
MR	66.1828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.40813
PM7_Total_Energy_ev	-2748.44826
PM7_Electronic_Energy_ev	-17025.05034
PM7_Dipole_Debye	8.31744
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	245.79
PM7_COSMO_Volue_cubic_ang	264.18
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.977705118411001
OPENEYE_Name	5,5-dioxodibenzothiophene-2,8-diamine
SMILES	c1cc2c(cc1N)-c3cc(ccc3S2(=O)=O)N
Canonical_SMILES	Nc1ccc2c(c1)c1cc(N)ccc1S2(=O)=O
InChI	1/C12H10N2O2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)17(11,15)16/h1-6H,13-14H2
InChI_3D	1S/C12H10N2O2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)17(11,15)16/h1-6H,13-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:17.6/rA:27nCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;s9;s10;;;s11s12d15d16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;/rC:;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;-.8719,-2.2525,0;5.7818,-2.2976,0;1.796,1.8638,0;3.1351,1.8657,0;2.4666,1.122,0;-.4884,.107,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.7201,-2.7289,0;-1.3604,-2.1457,0;6.2718,-2.1981,0;5.6229,-2.7716,0;
Duplicates	CHEMBL5188256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188256.sdf