CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184057_s0_p7 (98794)

Formula C₂₉H₃₄NO₁₀

MW 556.59

InChIKey PNOLBYVRLYUCIC-SLIJNVAWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.48

logP 2.1309

PSA 161.5

MR 147.895

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.36304

PM7_Total_Energy_ev -7153.14358

PM7_Electronic_Energy_ev -71402.78181

PM7_Dipole_Debye 11.63633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.194

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 497.21

PM7_COSMO_Volue_cubic_ang 649.99

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 11.194

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -7.504

PM7_Electronigativity_ev 7.504

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 7.630083468834688

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl 2-piperidin-1-ium-4-ylacetate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)COC(=O)CC5CC[NH2+]CC5)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](COC(=O)CC2CC[NH2+]CC2)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C29H33NO10/c1-36-18-4-2-17(3-5-18)21-14-37-22-13-19(6-7-20(22)25(21)32)39-29-28(35)27(34)26(33)23(40-29)15-38-24(31)12-16-8-10-30-11-9-16/h2-7,13-14,16,23,26-30,33-35H,8-12,15H2,1H3/p+1/fC29H34NO10/h30H/q+1

InChI_3D 1S/C29H33NO10/c1-36-18-4-2-17(3-5-18)21-14-37-22-13-19(6-7-20(22)25(21)32)39-29-28(35)27(34)26(33)23(40-29)15-38-24(31)12-16-8-10-30-11-9-16/h2-7,13-14,16,23,26-30,33-35H,8-12,15H2,1H3/p+1/t23-,26-,27+,28+,29-/m1/s1

AuxInfo 1/1/N:27,1,2,4,5,6,3,17,18,19,20,28,7,13,29,21,8,11,12,9,14,10,25,16,15,23,22,24,26,30,32,31,36,35,37,39,33,40,38,34/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;s17;s18;s17s18;;s22;s22;s23;s24;;s16s21;s25;s19s20;d15;d16;s10s13;s25s26;s22;s23;s24;s12s26;s11s27;s16s29;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;s30;/rC:10.0736,2.5707,0;10.9192,1.0558,0;8.2831,-1.4119,0;10.9513,3.0607,0;11.7969,1.5457,0;7.4121,-1.9044,0;6.5531,-.3855,0;10.062,1.5708,0;8.2989,-.412,0;7.4336,.103,0;11.8174,2.5506,0;6.5472,-1.3913,0;8.3234,1.5983,0;9.1888,1.0834,0;9.1728,.0772,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.3583,-4.5908,0;4.3739,-4.4152,0;6.0071,-3.8298,0;4.0347,-3.469,0;5.6679,-2.8836,0;12.7051,4.0379,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;10.0314,-.4353,0;1.4227,-3.0477,0;7.4419,1.1071,0;4.68,-2.6983,0;6.8687,-5.4747,0;4.3687,-6.1652,0;6.8761,-3.3349,0;5.6768,-1.8836,0;12.6906,3.038,0;2.7506,-1.9356,0;9.6439,2.8264,0;10.9112,.5558,0;8.713,-1.6672,0;10.9571,3.5606,0;12.2255,1.2882,0;7.407,-2.4044,0;6.123,-.1306,0;8.3305,2.0982,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.1855,-5.06,0;3.8811,-4.5001,0;6.3259,-4.215,0;3.6009,-3.7177,0;6.1609,-2.8001,0;12.2052,4.0451,0;13.2051,4.0306,0;12.7124,4.5378,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.0093,-3.0233,0;3.776,-2.3813,0;-.3221,2.3928,0;6.8658,-5.9747,0;3.9349,-6.4139,0;7.3076,-3.5874,0;.3221,2.3928,0;

Duplicates ChEBI184057_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184057_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184057_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184057_s0_p7.sdf

Formula	C₂₉H₃₄NO₁₀
MW	556.59
InChIKey	PNOLBYVRLYUCIC-SLIJNVAWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.48
logP	2.1309
PSA	161.5
MR	147.895
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.36304
PM7_Total_Energy_ev	-7153.14358
PM7_Electronic_Energy_ev	-71402.78181
PM7_Dipole_Debye	11.63633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.194
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	497.21
PM7_COSMO_Volue_cubic_ang	649.99
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	11.194
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-7.504
PM7_Electronigativity_ev	7.504
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	7.630083468834688
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl 2-piperidin-1-ium-4-ylacetate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)COC(=O)CC5CC[NH2+]CC5)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](COC(=O)CC2CC[NH2+]CC2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C29H33NO10/c1-36-18-4-2-17(3-5-18)21-14-37-22-13-19(6-7-20(22)25(21)32)39-29-28(35)27(34)26(33)23(40-29)15-38-24(31)12-16-8-10-30-11-9-16/h2-7,13-14,16,23,26-30,33-35H,8-12,15H2,1H3/p+1/fC29H34NO10/h30H/q+1
InChI_3D	1S/C29H33NO10/c1-36-18-4-2-17(3-5-18)21-14-37-22-13-19(6-7-20(22)25(21)32)39-29-28(35)27(34)26(33)23(40-29)15-38-24(31)12-16-8-10-30-11-9-16/h2-7,13-14,16,23,26-30,33-35H,8-12,15H2,1H3/p+1/t23-,26-,27+,28+,29-/m1/s1
AuxInfo	1/1/N:27,1,2,4,5,6,3,17,18,19,20,28,7,13,29,21,8,11,12,9,14,10,25,16,15,23,22,24,26,30,32,31,36,35,37,39,33,40,38,34/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;s17;s18;s17s18;;s22;s22;s23;s24;;s16s21;s25;s19s20;d15;d16;s10s13;s25s26;s22;s23;s24;s12s26;s11s27;s16s29;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;s30;/rC:10.0736,2.5707,0;10.9192,1.0558,0;8.2831,-1.4119,0;10.9513,3.0607,0;11.7969,1.5457,0;7.4121,-1.9044,0;6.5531,-.3855,0;10.062,1.5708,0;8.2989,-.412,0;7.4336,.103,0;11.8174,2.5506,0;6.5472,-1.3913,0;8.3234,1.5983,0;9.1888,1.0834,0;9.1728,.0772,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.3583,-4.5908,0;4.3739,-4.4152,0;6.0071,-3.8298,0;4.0347,-3.469,0;5.6679,-2.8836,0;12.7051,4.0379,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;10.0314,-.4353,0;1.4227,-3.0477,0;7.4419,1.1071,0;4.68,-2.6983,0;6.8687,-5.4747,0;4.3687,-6.1652,0;6.8761,-3.3349,0;5.6768,-1.8836,0;12.6906,3.038,0;2.7506,-1.9356,0;9.6439,2.8264,0;10.9112,.5558,0;8.713,-1.6672,0;10.9571,3.5606,0;12.2255,1.2882,0;7.407,-2.4044,0;6.123,-.1306,0;8.3305,2.0982,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.1855,-5.06,0;3.8811,-4.5001,0;6.3259,-4.215,0;3.6009,-3.7177,0;6.1609,-2.8001,0;12.2052,4.0451,0;13.2051,4.0306,0;12.7124,4.5378,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.0093,-3.0233,0;3.776,-2.3813,0;-.3221,2.3928,0;6.8658,-5.9747,0;3.9349,-6.4139,0;7.3076,-3.5874,0;.3221,2.3928,0;
Duplicates	ChEBI184057_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184057_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184057_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184057_s0_p7.sdf