CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191551_s0_p7 (105341)

Formula C₂₆H₃₀NO₁₁

MW 532.52

InChIKey LOJGKLLTOGPATF-IWLDIVSVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 0.4117

PSA 149.97

MR 130.55

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.52033

PM7_Total_Energy_ev -7024.14411

PM7_Electronic_Energy_ev -70197.32278

PM7_Dipole_Debye 6.32807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.248

PM7_LUMO_Energy_ev -3.552

PM7_COSMO_Area_square_ang 448.48

PM7_COSMO_Volue_cubic_ang 578.71

PM7_Electron_Affinity_ev 3.552

PM7_Ionization_Energy_ev 11.248

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -7.4

PM7_Electronigativity_ev 7.4

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 7.115384615384615

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[[(1~{R},13~{R},14~{R},24~{S})-13-methyl-5,7,19,21,25-pentaoxa-13-azoniahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-yl]oxy]tetrahydropyran-3,4,5-triol

SMILES c1cc2c(c3c1C4C(c5cc6c(cc5CC[NH+]4C)OCO6)OC3OC7C(C(C(C(O7)CO)O)O)O)OCO2

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2O[C@H]3[C@@H](c4c2c2OCOc2cc4)[N@H+](C)CCc2c3cc3OCOc3c2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C26H29NO11/c1-27-5-4-11-6-15-16(34-9-33-15)7-13(11)23-19(27)12-2-3-14-24(35-10-32-14)18(12)25(37-23)38-26-22(31)21(30)20(29)17(8-28)36-26/h2-3,6-7,17,19-23,25-26,28-31H,4-5,8-10H2,1H3/p+1/fC26H30NO11/h27H/q+1

InChI_3D 1S/C26H29NO11/c1-27-5-4-11-6-15-16(34-9-33-15)7-13(11)23-19(27)12-2-3-14-24(35-10-32-14)18(12)25(37-23)38-26-22(31)21(30)20(29)17(8-28)36-26/h2-3,6-7,17,19-23,25-26,28-31H,4-5,8-10H2,1H3/p+1/t17-,19+,20-,21-,22-,23+,25-,26+/m0/s1

AuxInfo 1/1/N:25,1,2,13,14,3,4,26,16,15,6,5,7,9,10,11,23,8,17,21,20,22,18,12,19,24,27,37,35,34,36,28,29,30,31,33,32,38/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;;;s5;s7s17;s8;;s20;s20;s21;s22;;s23;s14s17s25;s9s15;s10s16;s11s16;s12s15;s18s19;s23s24;s20;s21;s22;s26;s19s24;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s34;s35;s36;s37;s27;/rC:2.4348,5.876,0;1.5707,6.3794,0;5.7234,2.229,0;3.7718,1.7916,0;2.4308,4.876,0;5.0461,2.9647,0;4.0703,2.746,0;1.5629,4.3794,0;.7027,5.8828,0;5.4249,1.2746,0;4.4491,1.0559,0;.6988,4.8828,0;5.4836,3.8639,0;5.0532,4.7666,0;-.8381,5.3888,0;5.2735,-.3364,0;3.2949,4.3726,0;3.291,3.3726,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8447,6.5667,0;-1.4725,3.1448,0;4.0792,4.993,0;-.2471,6.1955,0;5.9344,.4141,0;4.3556,.0603,0;-.2535,4.5775,0;2.423,2.876,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;2.8688,6.1242,0;1.5727,6.8794,0;6.2113,2.3383,0;3.2839,1.6823,0;5.8757,4.1742,0;5.8732,3.5507,0;5.0552,5.2666,0;5.5411,4.876,0;-1.2109,5.0557,0;-1.2083,5.7248,0;5.6813,-.6258,0;5.0283,-.7721,0;2.8609,4.1243,0;3.7423,3.5877,0;1.0669,3.4681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.395,6.7854,0;5.2943,6.348,0;5.0634,7.0163,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.6895,5.3062,0;

Duplicates ChEBI191551_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p7.sdf

Formula	C₂₆H₃₀NO₁₁
MW	532.52
InChIKey	LOJGKLLTOGPATF-IWLDIVSVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	0.4117
PSA	149.97
MR	130.55
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.52033
PM7_Total_Energy_ev	-7024.14411
PM7_Electronic_Energy_ev	-70197.32278
PM7_Dipole_Debye	6.32807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.248
PM7_LUMO_Energy_ev	-3.552
PM7_COSMO_Area_square_ang	448.48
PM7_COSMO_Volue_cubic_ang	578.71
PM7_Electron_Affinity_ev	3.552
PM7_Ionization_Energy_ev	11.248
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-7.4
PM7_Electronigativity_ev	7.4
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	7.115384615384615
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[[(1~{R},13~{R},14~{R},24~{S})-13-methyl-5,7,19,21,25-pentaoxa-13-azoniahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-yl]oxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(c3c1C4C(c5cc6c(cc5CC[NH+]4C)OCO6)OC3OC7C(C(C(C(O7)CO)O)O)O)OCO2
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2O[C@H]3[C@@H](c4c2c2OCOc2cc4)[N@H+](C)CCc2c3cc3OCOc3c2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C26H29NO11/c1-27-5-4-11-6-15-16(34-9-33-15)7-13(11)23-19(27)12-2-3-14-24(35-10-32-14)18(12)25(37-23)38-26-22(31)21(30)20(29)17(8-28)36-26/h2-3,6-7,17,19-23,25-26,28-31H,4-5,8-10H2,1H3/p+1/fC26H30NO11/h27H/q+1
InChI_3D	1S/C26H29NO11/c1-27-5-4-11-6-15-16(34-9-33-15)7-13(11)23-19(27)12-2-3-14-24(35-10-32-14)18(12)25(37-23)38-26-22(31)21(30)20(29)17(8-28)36-26/h2-3,6-7,17,19-23,25-26,28-31H,4-5,8-10H2,1H3/p+1/t17-,19+,20-,21-,22-,23+,25-,26+/m0/s1
AuxInfo	1/1/N:25,1,2,13,14,3,4,26,16,15,6,5,7,9,10,11,23,8,17,21,20,22,18,12,19,24,27,37,35,34,36,28,29,30,31,33,32,38/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;;;s5;s7s17;s8;;s20;s20;s21;s22;;s23;s14s17s25;s9s15;s10s16;s11s16;s12s15;s18s19;s23s24;s20;s21;s22;s26;s19s24;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s34;s35;s36;s37;s27;/rC:2.4348,5.876,0;1.5707,6.3794,0;5.7234,2.229,0;3.7718,1.7916,0;2.4308,4.876,0;5.0461,2.9647,0;4.0703,2.746,0;1.5629,4.3794,0;.7027,5.8828,0;5.4249,1.2746,0;4.4491,1.0559,0;.6988,4.8828,0;5.4836,3.8639,0;5.0532,4.7666,0;-.8381,5.3888,0;5.2735,-.3364,0;3.2949,4.3726,0;3.291,3.3726,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8447,6.5667,0;-1.4725,3.1448,0;4.0792,4.993,0;-.2471,6.1955,0;5.9344,.4141,0;4.3556,.0603,0;-.2535,4.5775,0;2.423,2.876,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;2.8688,6.1242,0;1.5727,6.8794,0;6.2113,2.3383,0;3.2839,1.6823,0;5.8757,4.1742,0;5.8732,3.5507,0;5.0552,5.2666,0;5.5411,4.876,0;-1.2109,5.0557,0;-1.2083,5.7248,0;5.6813,-.6258,0;5.0283,-.7721,0;2.8609,4.1243,0;3.7423,3.5877,0;1.0669,3.4681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.395,6.7854,0;5.2943,6.348,0;5.0634,7.0163,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.6895,5.3062,0;
Duplicates	ChEBI191551_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p7.sdf