CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13593_p0 (11362)

Formula C₁₄H₁₂N₂O₂S

MW 272.32

InChIKey VSLIUWLPFRVCDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.4856

PSA 59.82

MR 73.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.562

PM7_Total_Energy_ev -3020.04843

PM7_Electronic_Energy_ev -19163.22954

PM7_Dipole_Debye 8.24908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 282.45

PM7_COSMO_Volue_cubic_ang 303.73

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.2527599963428013

OPENEYE_Name 2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine

SMILES c1cc(ccc1c2cn3c(n2)cccc3)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)c1nc2n(c1)cccc2

InChI 1/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

InChI_3D 1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

AuxInfo 1/0/N:14,11,12,10,1,2,3,4,13,5,6,7,8,9,15,16,17,18,19/E:(5,6)(7,8)(17,18)/CRV:19.6/rA:31nCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;;s8d9;s5s9s13;;;s7s14d17d18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;2.6938,1.3168,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;7.2961,1.5024,0;2.6938,-.3126,0;1.736,1.0058,0;8.2962,.5025,0;7.2963,-.4976,0;7.2962,.5024,0;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.7961,1.5025,0;6.7961,1.5024,0;7.2961,2.0024,0;

Duplicates DB13593_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p0.sdf

Formula	C₁₄H₁₂N₂O₂S
MW	272.32
InChIKey	VSLIUWLPFRVCDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.4856
PSA	59.82
MR	73.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.562
PM7_Total_Energy_ev	-3020.04843
PM7_Electronic_Energy_ev	-19163.22954
PM7_Dipole_Debye	8.24908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	282.45
PM7_COSMO_Volue_cubic_ang	303.73
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.2527599963428013
OPENEYE_Name	2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
SMILES	c1cc(ccc1c2cn3c(n2)cccc3)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)c1nc2n(c1)cccc2
InChI	1/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3
InChI_3D	1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3
AuxInfo	1/0/N:14,11,12,10,1,2,3,4,13,5,6,7,8,9,15,16,17,18,19/E:(5,6)(7,8)(17,18)/CRV:19.6/rA:31nCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;;s8d9;s5s9s13;;;s7s14d17d18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;2.6938,1.3168,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;7.2961,1.5024,0;2.6938,-.3126,0;1.736,1.0058,0;8.2962,.5025,0;7.2963,-.4976,0;7.2962,.5024,0;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.7961,1.5025,0;6.7961,1.5024,0;7.2961,2.0024,0;
Duplicates	DB13593_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p0.sdf