CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191625_s0 (105403)

Formula C₁₉H₂₆O₁₅

MW 494.41

InChIKey LNFBBISCIPAUAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -3.41

logP -4.4141

PSA 256.29

MR 103.865

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -615.97114

PM7_Total_Energy_ev -7113.70027

PM7_Electronic_Energy_ev -64122.07916

PM7_Dipole_Debye 4.19288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 412.57

PM7_COSMO_Volue_cubic_ang 519.58

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.074907623209517

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C19H26O15/c20-3-9-12(26)14(28)15(32-17(30)6-1-7(23)11(25)8(24)2-6)18(31-9)34-19(5-22)16(29)13(27)10(4-21)33-19/h1-2,9-10,12-16,18,20-29H,3-5H2

InChI_3D 1S/C19H26O15/c20-3-9-12(26)14(28)15(32-17(30)6-1-7(23)11(25)8(24)2-6)18(31-9)34-19(5-22)16(29)13(27)10(4-21)33-19/h1-2,9-10,12-16,18,20-29H,3-5H2/t9-,10+,12-,13+,14-,15-,16-,18+,19+/m0/s1

AuxInfo 1/0/N:1,2,17,18,19,3,4,5,13,14,6,9,10,8,11,12,7,15,16,30,31,32,23,24,25,27,28,26,29,20,21,33,22,34/E:(1,2)(7,8)(23,24)/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;;s8;s10;s9;s10;s11;s12;s13;s14;s16;d7;s13s15;s14s16;s4;s5;s6;s8;s9;s10;s12;s17;s18;s19;s7s11;s15s16;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.8581,-.5628,0;4.5584,1.1461,0;4.2182,.2057,0;5.8482,-.3892,0;5.5485,1.3197,0;6.1984,.5529,0;3.2333,.0331,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;2.8903,-.9063,0;0,2.0104,0;1.9633,5.0772,0;6.4879,-1.1578,0;5.8887,2.2601,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.0559,3.5885,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;2.5912,.7997,0;1.2132,2.441,0;4.6859,-1.0322,0;4.2369,1.529,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;6.3151,-1.6269,0;6.3809,2.3479,0;7.5044,.3423,0;.9521,-1.8113,0;-1.9551,-1.2359,0;4.5487,3.6729,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI191625_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191625_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191625_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191625_s0.sdf

Formula	C₁₉H₂₆O₁₅
MW	494.41
InChIKey	LNFBBISCIPAUAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-3.41
logP	-4.4141
PSA	256.29
MR	103.865
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-615.97114
PM7_Total_Energy_ev	-7113.70027
PM7_Electronic_Energy_ev	-64122.07916
PM7_Dipole_Debye	4.19288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	412.57
PM7_COSMO_Volue_cubic_ang	519.58
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.074907623209517
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C19H26O15/c20-3-9-12(26)14(28)15(32-17(30)6-1-7(23)11(25)8(24)2-6)18(31-9)34-19(5-22)16(29)13(27)10(4-21)33-19/h1-2,9-10,12-16,18,20-29H,3-5H2
InChI_3D	1S/C19H26O15/c20-3-9-12(26)14(28)15(32-17(30)6-1-7(23)11(25)8(24)2-6)18(31-9)34-19(5-22)16(29)13(27)10(4-21)33-19/h1-2,9-10,12-16,18,20-29H,3-5H2/t9-,10+,12-,13+,14-,15-,16-,18+,19+/m0/s1
AuxInfo	1/0/N:1,2,17,18,19,3,4,5,13,14,6,9,10,8,11,12,7,15,16,30,31,32,23,24,25,27,28,26,29,20,21,33,22,34/E:(1,2)(7,8)(23,24)/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;;s8;s10;s9;s10;s11;s12;s13;s14;s16;d7;s13s15;s14s16;s4;s5;s6;s8;s9;s10;s12;s17;s18;s19;s7s11;s15s16;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.8581,-.5628,0;4.5584,1.1461,0;4.2182,.2057,0;5.8482,-.3892,0;5.5485,1.3197,0;6.1984,.5529,0;3.2333,.0331,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;2.8903,-.9063,0;0,2.0104,0;1.9633,5.0772,0;6.4879,-1.1578,0;5.8887,2.2601,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.0559,3.5885,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;2.5912,.7997,0;1.2132,2.441,0;4.6859,-1.0322,0;4.2369,1.529,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;6.3151,-1.6269,0;6.3809,2.3479,0;7.5044,.3423,0;.9521,-1.8113,0;-1.9551,-1.2359,0;4.5487,3.6729,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI191625_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191625_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191625_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191625_s0.sdf