CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13593_p7 (11363)

Formula C₁₄H₁₃N₂O₂S

MW 273.33

InChIKey VSLIUWLPFRVCDL-FAYHQSFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.6998

PSA 62.72

MR 74.6847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.53338

PM7_Total_Energy_ev -3026.99479

PM7_Electronic_Energy_ev -19456.97781

PM7_Dipole_Debye 17.54897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.093

PM7_LUMO_Energy_ev -5.018

PM7_COSMO_Area_square_ang 286.14

PM7_COSMO_Volue_cubic_ang 307.57

PM7_Electron_Affinity_ev 5.018

PM7_Ionization_Energy_ev 13.093

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -9.0555

PM7_Electronigativity_ev 9.0555

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 10.155056377708979

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

SMILES c1cc(ccc1c2cn3c([nH+]2)cccc3)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)c1[nH]c2n(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/p+1/fC14H13N2O2S/h15H/q+1

InChI_3D 1S/C14H13N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10,15H,1H3

AuxInfo 1/1/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)/F:m/E:m/CRV:19.6/rA:32nCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHH/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;s15;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2963,-1.5034,0;2.6938,.311,0;1.736,-1.0071,0;8.2962,-.5033,0;7.2961,.4966,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.7963,-1.5033,0;6.7963,-1.5034,0;7.2963,-2.0034,0;2.8483,.7865,0;

Duplicates DB13593_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p7.sdf

Formula	C₁₄H₁₃N₂O₂S
MW	273.33
InChIKey	VSLIUWLPFRVCDL-FAYHQSFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.6998
PSA	62.72
MR	74.6847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.53338
PM7_Total_Energy_ev	-3026.99479
PM7_Electronic_Energy_ev	-19456.97781
PM7_Dipole_Debye	17.54897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.093
PM7_LUMO_Energy_ev	-5.018
PM7_COSMO_Area_square_ang	286.14
PM7_COSMO_Volue_cubic_ang	307.57
PM7_Electron_Affinity_ev	5.018
PM7_Ionization_Energy_ev	13.093
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-9.0555
PM7_Electronigativity_ev	9.0555
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	10.155056377708979
OPENEYE_Name	2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-1-ium
SMILES	c1cc(ccc1c2cn3c([nH+]2)cccc3)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)c1[nH]c2n(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/p+1/fC14H13N2O2S/h15H/q+1
InChI_3D	1S/C14H13N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10,15H,1H3
AuxInfo	1/1/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)/F:m/E:m/CRV:19.6/rA:32nCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHH/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;s15;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2963,-1.5034,0;2.6938,.311,0;1.736,-1.0071,0;8.2962,-.5033,0;7.2961,.4966,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.7963,-1.5033,0;6.7963,-1.5034,0;7.2963,-2.0034,0;2.8483,.7865,0;
Duplicates	DB13593_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13593_p7.sdf