CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191551_s0_p0 (105340)

Formula C₂₆H₂₉NO₁₁

MW 531.52

InChIKey LOJGKLLTOGPATF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 0.1975

PSA 148.77

MR 129.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.52456

PM7_Total_Energy_ev -7016.30112

PM7_Electronic_Energy_ev -69816.43532

PM7_Dipole_Debye 5.5986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 445.42

PM7_COSMO_Volue_cubic_ang 583.39

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.55469913592352

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-azahexacyclo[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(cc5CCN4C)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(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

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/t17-,19+,20-,21-,22-,23+,25-,26+/m0/s1

AuxInfo 1/0/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/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.9534,7.2835,0;2.0893,7.7869,0;6.242,3.6365,0;4.2904,3.1991,0;2.9494,6.2835,0;5.5647,4.3722,0;4.5889,4.1535,0;2.0814,5.7869,0;1.2213,7.2903,0;5.9435,2.6821,0;4.9677,2.4634,0;1.2174,6.2903,0;6.0021,5.2715,0;5.5718,6.1741,0;-.3195,6.7963,0;5.7921,1.0711,0;3.8135,5.7801,0;3.8095,4.7801,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.215,8.1081,0;-1.4725,3.1448,0;4.5977,6.4005,0;.2715,7.603,0;6.453,1.8216,0;4.8741,1.4678,0;.2651,5.985,0;2.9416,4.2835,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.3873,7.5318,0;2.0913,8.2869,0;6.7299,3.7458,0;3.8025,3.0898,0;6.3943,5.5817,0;6.3918,4.9582,0;5.5738,6.6741,0;6.0597,6.2835,0;-.6924,6.4632,0;-.6897,7.1324,0;6.1998,.7817,0;5.5469,.6354,0;3.3795,5.5318,0;4.2609,4.9952,0;1.5854,4.8757,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.7271,7.9988,0;4.7029,8.2175,0;4.1057,8.596,0;-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;

Duplicates ChEBI191551_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p0.sdf

Formula	C₂₆H₂₉NO₁₁
MW	531.52
InChIKey	LOJGKLLTOGPATF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	0.1975
PSA	148.77
MR	129.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.52456
PM7_Total_Energy_ev	-7016.30112
PM7_Electronic_Energy_ev	-69816.43532
PM7_Dipole_Debye	5.5986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	445.42
PM7_COSMO_Volue_cubic_ang	583.39
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.55469913592352
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-azahexacyclo[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(cc5CCN4C)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(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
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/t17-,19+,20-,21-,22-,23+,25-,26+/m0/s1
AuxInfo	1/0/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/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.9534,7.2835,0;2.0893,7.7869,0;6.242,3.6365,0;4.2904,3.1991,0;2.9494,6.2835,0;5.5647,4.3722,0;4.5889,4.1535,0;2.0814,5.7869,0;1.2213,7.2903,0;5.9435,2.6821,0;4.9677,2.4634,0;1.2174,6.2903,0;6.0021,5.2715,0;5.5718,6.1741,0;-.3195,6.7963,0;5.7921,1.0711,0;3.8135,5.7801,0;3.8095,4.7801,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.215,8.1081,0;-1.4725,3.1448,0;4.5977,6.4005,0;.2715,7.603,0;6.453,1.8216,0;4.8741,1.4678,0;.2651,5.985,0;2.9416,4.2835,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;3.3873,7.5318,0;2.0913,8.2869,0;6.7299,3.7458,0;3.8025,3.0898,0;6.3943,5.5817,0;6.3918,4.9582,0;5.5738,6.6741,0;6.0597,6.2835,0;-.6924,6.4632,0;-.6897,7.1324,0;6.1998,.7817,0;5.5469,.6354,0;3.3795,5.5318,0;4.2609,4.9952,0;1.5854,4.8757,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.7271,7.9988,0;4.7029,8.2175,0;4.1057,8.596,0;-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;
Duplicates	ChEBI191551_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191551_s0_p0.sdf