CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3705_p7 (1459)

Formula C₂₃H₃₁N₂O₆

MW 431.51

InChIKey WCNNCIUCJFPASX-KPCMKFJVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.217

PSA 100.74

MR 121.886

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.01874

PM7_Total_Energy_ev -5379.1397

PM7_Electronic_Energy_ev -49208.85511

PM7_Dipole_Debye 13.4427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.131

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 422.03

PM7_COSMO_Volue_cubic_ang 504.3

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 11.131

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -7.4945

PM7_Electronigativity_ev 7.4945

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 7.72274580640726

OPENEYE_Name [(1~{S},2~{S},4~{S},7~{S},9~{R},10~{R})-14-oxo-15-aza-7-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] 3,5-dihydroxy-4-methoxy-benzoate

SMILES c1c(cc(c(c1O)OC)O)C(=O)OC2CC[NH+]3CC4CC(C3C2)CN5C4CCCC5=O

Canonical_SMILES COc1c(O)cc(cc1O)C(=O)O[C@H]1CC[N@@H+]2[C@@H](C1)[C@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2

InChI 1/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/p+1/fC23H31N2O6/h24H/q+1

InChI_3D 1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/p+1/t14-,15+,16+,17-,18+/m1/s1

AuxInfo 1/1/N:23,10,11,9,12,15,13,1,2,14,17,16,3,19,18,22,20,21,4,5,7,6,8,25,24,28,29,26,27,30,31/E:(8,9)(19,20)(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7;s9;s10;;;;s12;;;s13s16;s13s17;s11s19;s14s18;s12s14;;s7s16s20;s15s17s21;d7;d8;s4;s5;s6s23;s8s22;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s28;s29;s25;/rC:6.6474,6.653,0;4.9406,6.3412,0;5.8834,6.0077,0;6.4667,7.6419,0;4.76,7.33,0;5.5221,7.9854,0;.5179,.8914,0;6.0631,5.024,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;6.1045,9.6166,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;7.0049,4.6878,0;7.2307,8.2871,0;3.8172,7.6635,0;5.3424,8.9691,0;5.3011,4.3765,0;7.118,6.4842,0;4.5601,6.0169,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;6.4282,9.2356,0;5.7807,9.9976,0;6.4855,9.9404,0;7.7011,8.1176,0;3.7259,8.1551,0;4.8524,1.3059,0;

Duplicates ChEBI3705_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3705_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3705_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3705_p7.sdf

Formula	C₂₃H₃₁N₂O₆
MW	431.51
InChIKey	WCNNCIUCJFPASX-KPCMKFJVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.217
PSA	100.74
MR	121.886
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.01874
PM7_Total_Energy_ev	-5379.1397
PM7_Electronic_Energy_ev	-49208.85511
PM7_Dipole_Debye	13.4427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.131
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	422.03
PM7_COSMO_Volue_cubic_ang	504.3
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	11.131
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-7.4945
PM7_Electronigativity_ev	7.4945
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	7.72274580640726
OPENEYE_Name	[(1~{S},2~{S},4~{S},7~{S},9~{R},10~{R})-14-oxo-15-aza-7-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] 3,5-dihydroxy-4-methoxy-benzoate
SMILES	c1c(cc(c(c1O)OC)O)C(=O)OC2CC[NH+]3CC4CC(C3C2)CN5C4CCCC5=O
Canonical_SMILES	COc1c(O)cc(cc1O)C(=O)O[C@H]1CC[N@@H+]2[C@@H](C1)[C@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2
InChI	1/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/p+1/fC23H31N2O6/h24H/q+1
InChI_3D	1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/p+1/t14-,15+,16+,17-,18+/m1/s1
AuxInfo	1/1/N:23,10,11,9,12,15,13,1,2,14,17,16,3,19,18,22,20,21,4,5,7,6,8,25,24,28,29,26,27,30,31/E:(8,9)(19,20)(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7;s9;s10;;;;s12;;;s13s16;s13s17;s11s19;s14s18;s12s14;;s7s16s20;s15s17s21;d7;d8;s4;s5;s6s23;s8s22;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s28;s29;s25;/rC:6.6474,6.653,0;4.9406,6.3412,0;5.8834,6.0077,0;6.4667,7.6419,0;4.76,7.33,0;5.5221,7.9854,0;.5179,.8914,0;6.0631,5.024,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;6.1045,9.6166,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;7.0049,4.6878,0;7.2307,8.2871,0;3.8172,7.6635,0;5.3424,8.9691,0;5.3011,4.3765,0;7.118,6.4842,0;4.5601,6.0169,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;6.4282,9.2356,0;5.7807,9.9976,0;6.4855,9.9404,0;7.7011,8.1176,0;3.7259,8.1551,0;4.8524,1.3059,0;
Duplicates	ChEBI3705_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3705_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3705_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3705_p7.sdf