CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08451 (8057)

Formula C₁₀H₁₀N₂O₂S

MW 222.26

InChIKey XYEPUTZVZYUENX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.7601

PSA 67.44

MR 60.0127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.73069

PM7_Total_Energy_ev -2502.40409

PM7_Electronic_Energy_ev -14881.01633

PM7_Dipole_Debye 7.47632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 222.6

PM7_COSMO_Volue_cubic_ang 244.12

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 3.6766024171361193

OPENEYE_Name ~{N}-(8-quinolyl)methanesulfonamide

SMILES c1cc2cccnc2c(c1)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1cccc2c1nccc2

InChI 1/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3

InChI_3D 1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,9,8,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:25nCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;;d6s8;s9;;;s10s12d13d14;s1;s2;s3;s4;s5;s6;s10;s10;s10;s12;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;-.8614,4.2685,0;2.6125,1.5125,0;.8707,3.2685,0;-.4953,2.9025,0;.5047,4.6345,0;.0047,3.7685,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;-.6114,4.7015,0;-1.1114,3.8355,0;-1.2944,4.5185,0;1.3037,3.5185,0;

Duplicates DB08451

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08451.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08451.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08451.sdf

Formula	C₁₀H₁₀N₂O₂S
MW	222.26
InChIKey	XYEPUTZVZYUENX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.7601
PSA	67.44
MR	60.0127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.73069
PM7_Total_Energy_ev	-2502.40409
PM7_Electronic_Energy_ev	-14881.01633
PM7_Dipole_Debye	7.47632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	222.6
PM7_COSMO_Volue_cubic_ang	244.12
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	3.6766024171361193
OPENEYE_Name	~{N}-(8-quinolyl)methanesulfonamide
SMILES	c1cc2cccnc2c(c1)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1cccc2c1nccc2
InChI	1/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
InChI_3D	1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,9,8,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:25nCCCCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;;d6s8;s9;;;s10s12d13d14;s1;s2;s3;s4;s5;s6;s10;s10;s10;s12;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;-.8614,4.2685,0;2.6125,1.5125,0;.8707,3.2685,0;-.4953,2.9025,0;.5047,4.6345,0;.0047,3.7685,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;-.6114,4.7015,0;-1.1114,3.8355,0;-1.2944,4.5185,0;1.3037,3.5185,0;
Duplicates	DB08451
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08451.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08451.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08451.sdf