CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34988_s0_p7 (11407)

Formula C₁₄H₁₄N₃O₂S

MW 288.34

InChIKey ZVXHPYYNMQQBCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.5161

PSA 83.12

MR 81.3945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.02794

PM7_Total_Energy_ev -3194.68676

PM7_Electronic_Energy_ev -21097.03614

PM7_Dipole_Debye 8.34874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.799

PM7_LUMO_Energy_ev -7.751

PM7_COSMO_Area_square_ang 296.39

PM7_COSMO_Volue_cubic_ang 319.12

PM7_Electron_Affinity_ev 7.751

PM7_Ionization_Energy_ev 11.799

PM7_Energy_Gap_ev 4.048

PM7_Global_Hardness_ev 2.024

PM7_Global_Softness_ev 0.49407114624505927

PM7_Chemical_Potential_ev -9.775

PM7_Electronigativity_ev 9.775

PM7_Back_Donation_Energy_ev -0.506

PM7_Electrophilicity_ev 23.60440340909091

OPENEYE_Name 2-[2-methoxy-4-[(~{S})-methylsulfinyl]phenyl]imidazo[4,5-b]pyridin-2-ylium

SMILES c1cc(cc(c1[C+]2N=c3c(=N2)cccn3)OC)S(=O)C

Canonical_SMILES COc1cc(ccc1[C@@H]1N=c2c(=N1)cccn2)[S@@](=O)C

InChI 1/C14H12N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3/q+1

InChI_3D 1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8,13H,1-2H3/t13-,20-/m0/s1

AuxInfo 1/0/N:13,14,7,8,2,1,9,3,6,4,10,5,12,11,15,17,16,18,19,20/CRV:13+1/rA:32cCCCCCCCCCCCC+CCNNNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s8;s10;s4;;;d9s11;d11s12;d10s12;;s5s13;s6s14d18;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;s14;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.9062,-2.8839,0;7.7963,-1.3694,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;7.7962,.3627,0;3.9062,-2.8853,0;7.2962,-.5034,0;4.5326,.7966,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.9055,-3.3839,0;2.9069,-2.3839,0;2.4062,-2.8832,0;7.3633,-1.6194,0;8.2292,-1.1193,0;8.0463,-1.8024,0;

Duplicates ChEBI34988_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34988_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34988_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34988_s0_p7.sdf

Formula	C₁₄H₁₄N₃O₂S
MW	288.34
InChIKey	ZVXHPYYNMQQBCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.5161
PSA	83.12
MR	81.3945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.02794
PM7_Total_Energy_ev	-3194.68676
PM7_Electronic_Energy_ev	-21097.03614
PM7_Dipole_Debye	8.34874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.799
PM7_LUMO_Energy_ev	-7.751
PM7_COSMO_Area_square_ang	296.39
PM7_COSMO_Volue_cubic_ang	319.12
PM7_Electron_Affinity_ev	7.751
PM7_Ionization_Energy_ev	11.799
PM7_Energy_Gap_ev	4.048
PM7_Global_Hardness_ev	2.024
PM7_Global_Softness_ev	0.49407114624505927
PM7_Chemical_Potential_ev	-9.775
PM7_Electronigativity_ev	9.775
PM7_Back_Donation_Energy_ev	-0.506
PM7_Electrophilicity_ev	23.60440340909091
OPENEYE_Name	2-[2-methoxy-4-[(~{S})-methylsulfinyl]phenyl]imidazo[4,5-b]pyridin-2-ylium
SMILES	c1cc(cc(c1[C+]2N=c3c(=N2)cccn3)OC)S(=O)C
Canonical_SMILES	COc1cc(ccc1[C@@H]1N=c2c(=N1)cccn2)[S@@](=O)C
InChI	1/C14H12N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3/q+1
InChI_3D	1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8,13H,1-2H3/t13-,20-/m0/s1
AuxInfo	1/0/N:13,14,7,8,2,1,9,3,6,4,10,5,12,11,15,17,16,18,19,20/CRV:13+1/rA:32cCCCCCCCCCCCC+CCNNNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s8;s10;s4;;;d9s11;d11s12;d10s12;;s5s13;s6s14d18;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;s14;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.9062,-2.8839,0;7.7963,-1.3694,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;7.7962,.3627,0;3.9062,-2.8853,0;7.2962,-.5034,0;4.5326,.7966,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.9055,-3.3839,0;2.9069,-2.3839,0;2.4062,-2.8832,0;7.3633,-1.6194,0;8.2292,-1.1193,0;8.0463,-1.8024,0;
Duplicates	ChEBI34988_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34988_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34988_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34988_s0_p7.sdf