CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186442_p7_t0 (100972)

Formula C₂₃H₂₇N₂O₆

MW 427.48

InChIKey FNVOXTXQQPJYRS-ABKNFGILNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 1.6984

PSA 79.69

MR 120.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.72529

PM7_Total_Energy_ev -5324.75727

PM7_Electronic_Energy_ev -47298.75637

PM7_Dipole_Debye 11.81409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.981

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 416.91

PM7_COSMO_Volue_cubic_ang 506.79

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 10.981

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -7.3325

PM7_Electronigativity_ev 7.3325

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 7.368172707962176

OPENEYE_Name 2-[6-[(~{Z})-(4,5-dimethoxy-3-oxo-isoindolin-1-ylidene)methyl]-7-methoxy-1,3-benzodioxol-5-yl]ethyl-dimethyl-ammonium

SMILES c1cc(c(c2c1C(=Cc3c(cc4c(c3OC)OCO4)CC[NH+](C)C)NC2=O)OC)OC

Canonical_SMILES COc1c(/C=C2/NC(=O)c3c2ccc(c3OC)OC)c(CC[NH+](C)C)cc2c1OCO2

InChI 1/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/p+1/fC23H27N2O6/h24-25H/q+1

InChI_3D 1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/p+1/b16-11-

AuxInfo 1/1/N:17,18,19,21,20,1,2,22,23,3,15,16,7,4,6,13,10,8,5,12,11,9,14,24,25,26,29,31,30,27,28/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d3s6;s3;d8;s2;s5d10;d6s9;s4;s5;s6w13;;;;;;;s7;s22;s13s14;s17s18s23;d14;s8s16;s9s16;s10s19;s11s20;s12s21;s1;s2;s3;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:.868,.5079,0;;6.3643,1.0843,0;1.736,0,0;1.736,-1.0071,0;4.7146,1.6258,0;5.3854,.8764,0;6.6798,2.0332,0;6.0081,2.7836,0;0,-1.0058,0;.868,-1.5037,0;5.0226,2.5832,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;7.4988,3.442,0;6.6656,-1.6457,0;5.4046,-2.2858,0;-.8639,-2.507,0;1.7328,-3.7542,0;3.3769,3.1233,0;5.0749,-.0742,0;6.0255,-.3847,0;3.2858,-.5036,0;5.715,-1.3352,0;3.0028,-2.2695,0;7.6011,2.4401,0;6.5144,3.6542,0;-.8653,-1.507,0;.867,-3.2537,0;4.3557,3.3283,0;.868,1.0079,0;-.4337,.2487,0;6.6975,.7116,0;2.6683,1.6336,0;7.5525,3.9391,0;7.9988,3.4406,0;6.8209,-1.1704,0;6.5104,-2.121,0;7.1409,-1.801,0;5.8798,-2.4411,0;4.9293,-2.1306,0;5.2493,-2.7611,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;3.4795,2.6339,0;3.2744,3.6126,0;2.8876,3.0207,0;4.9197,-.5495,0;4.5997,.0811,0;6.1808,.0906,0;6.5008,-.5399,0;3.7858,-.5036,0;5.2397,-1.18,0;

Duplicates ChEBI186442_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p7_t0.sdf

Formula	C₂₃H₂₇N₂O₆
MW	427.48
InChIKey	FNVOXTXQQPJYRS-ABKNFGILNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	1.6984
PSA	79.69
MR	120.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.72529
PM7_Total_Energy_ev	-5324.75727
PM7_Electronic_Energy_ev	-47298.75637
PM7_Dipole_Debye	11.81409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.981
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	416.91
PM7_COSMO_Volue_cubic_ang	506.79
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	10.981
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-7.3325
PM7_Electronigativity_ev	7.3325
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	7.368172707962176
OPENEYE_Name	2-[6-[(~{Z})-(4,5-dimethoxy-3-oxo-isoindolin-1-ylidene)methyl]-7-methoxy-1,3-benzodioxol-5-yl]ethyl-dimethyl-ammonium
SMILES	c1cc(c(c2c1C(=Cc3c(cc4c(c3OC)OCO4)CC[NH+](C)C)NC2=O)OC)OC
Canonical_SMILES	COc1c(/C=C2/NC(=O)c3c2ccc(c3OC)OC)c(CC[NH+](C)C)cc2c1OCO2
InChI	1/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/p+1/fC23H27N2O6/h24-25H/q+1
InChI_3D	1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/p+1/b16-11-
AuxInfo	1/1/N:17,18,19,21,20,1,2,22,23,3,15,16,7,4,6,13,10,8,5,12,11,9,14,24,25,26,29,31,30,27,28/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d3s6;s3;d8;s2;s5d10;d6s9;s4;s5;s6w13;;;;;;;s7;s22;s13s14;s17s18s23;d14;s8s16;s9s16;s10s19;s11s20;s12s21;s1;s2;s3;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:.868,.5079,0;;6.3643,1.0843,0;1.736,0,0;1.736,-1.0071,0;4.7146,1.6258,0;5.3854,.8764,0;6.6798,2.0332,0;6.0081,2.7836,0;0,-1.0058,0;.868,-1.5037,0;5.0226,2.5832,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;7.4988,3.442,0;6.6656,-1.6457,0;5.4046,-2.2858,0;-.8639,-2.507,0;1.7328,-3.7542,0;3.3769,3.1233,0;5.0749,-.0742,0;6.0255,-.3847,0;3.2858,-.5036,0;5.715,-1.3352,0;3.0028,-2.2695,0;7.6011,2.4401,0;6.5144,3.6542,0;-.8653,-1.507,0;.867,-3.2537,0;4.3557,3.3283,0;.868,1.0079,0;-.4337,.2487,0;6.6975,.7116,0;2.6683,1.6336,0;7.5525,3.9391,0;7.9988,3.4406,0;6.8209,-1.1704,0;6.5104,-2.121,0;7.1409,-1.801,0;5.8798,-2.4411,0;4.9293,-2.1306,0;5.2493,-2.7611,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;3.4795,2.6339,0;3.2744,3.6126,0;2.8876,3.0207,0;4.9197,-.5495,0;4.5997,.0811,0;6.1808,.0906,0;6.5008,-.5399,0;3.7858,-.5036,0;5.2397,-1.18,0;
Duplicates	ChEBI186442_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p7_t0.sdf