CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189456 (103658)

Formula C₂₆H₃₄O₁₂

MW 538.55

InChIKey SXGSYHDLSPXCMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.75

logP -0.7583

PSA 187.76

MR 130.415

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.05179

PM7_Total_Energy_ev -7194.18813

PM7_Electronic_Energy_ev -67688.66221

PM7_Dipole_Debye 4.24315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 499.81

PM7_COSMO_Volue_cubic_ang 622.83

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.2344045820131613

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[[(3~{S},4~{R},5~{S})-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(C(CO2)(Cc3ccc(c(c3)OC)OC4C(C(C(C(O4)CO)O)O)O)O)CO)OC)O

Canonical_SMILES OC[C@@H]1[C@H](OC[C@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O

InChI 1/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3

InChI_3D 1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1

AuxInfo 1/0/N:22,23,2,1,3,4,6,5,24,25,26,13,8,7,15,9,10,11,12,19,17,16,18,14,20,21,34,35,29,31,30,32,33,37,38,27,36,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s14;;s16;s16;s17;s18;s13s15;;;s8s21;s15;s19;s13s14;s19s20;s9;s16;s17;s18;s21;s25;s26;s10s20;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;/rC:8.8725,.7035,0;3.825,2.0061,0;9.7647,.2517,0;2.8395,1.8364,0;9.6519,2.2537,0;3.5354,3.7169,0;8.8118,1.7016,0;4.1762,2.9424,0;10.6047,.8038,0;2.1987,2.6108,0;10.5526,1.8075,0;2.5434,3.555,0;7.8195,3.7663,0;7.9177,2.1495,0;6.9491,2.3977,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.8884,3.3974,0;12.2817,1.9076,0;.9199,4.1586,0;5.1625,3.1078,0;6.6927,.6666,0;-1.4725,3.1448,0;8.4585,2.9911,0;0,2.0104,0;11.4969,.352,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.4187,5.0832,0;6.5462,-.3226,0;-1.8182,4.0831,0;1.2132,2.441,0;11.3883,2.3567,0;1.9059,4.3255,0;8.4546,.4289,0;4.1438,1.6209,0;9.7928,-.2475,0;2.666,1.3674,0;9.6215,2.7528,0;3.7111,4.185,0;8.2363,4.0425,0;7.588,4.2095,0;7.7427,1.6811,0;6.4495,2.4193,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;12.0572,1.4609,0;12.5063,2.3543,0;12.7285,1.683,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;5.2452,2.6147,0;5.0797,3.601,0;6.1981,.7398,0;7.1873,.5933,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.5243,-.1473,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.7687,5.4402,0;6.0813,-.5065,0;-2.311,4.168,0;

Duplicates ChEBI189456

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189456.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189456.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189456.sdf

Formula	C₂₆H₃₄O₁₂
MW	538.55
InChIKey	SXGSYHDLSPXCMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.75
logP	-0.7583
PSA	187.76
MR	130.415
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.05179
PM7_Total_Energy_ev	-7194.18813
PM7_Electronic_Energy_ev	-67688.66221
PM7_Dipole_Debye	4.24315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	499.81
PM7_COSMO_Volue_cubic_ang	622.83
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.2344045820131613
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[[(3~{S},4~{R},5~{S})-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(C(CO2)(Cc3ccc(c(c3)OC)OC4C(C(C(C(O4)CO)O)O)O)O)CO)OC)O
Canonical_SMILES	OC[C@@H]1[C@H](OC[C@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O
InChI	1/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3
InChI_3D	1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1
AuxInfo	1/0/N:22,23,2,1,3,4,6,5,24,25,26,13,8,7,15,9,10,11,12,19,17,16,18,14,20,21,34,35,29,31,30,32,33,37,38,27,36,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s14;;s16;s16;s17;s18;s13s15;;;s8s21;s15;s19;s13s14;s19s20;s9;s16;s17;s18;s21;s25;s26;s10s20;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;/rC:8.8725,.7035,0;3.825,2.0061,0;9.7647,.2517,0;2.8395,1.8364,0;9.6519,2.2537,0;3.5354,3.7169,0;8.8118,1.7016,0;4.1762,2.9424,0;10.6047,.8038,0;2.1987,2.6108,0;10.5526,1.8075,0;2.5434,3.555,0;7.8195,3.7663,0;7.9177,2.1495,0;6.9491,2.3977,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.8884,3.3974,0;12.2817,1.9076,0;.9199,4.1586,0;5.1625,3.1078,0;6.6927,.6666,0;-1.4725,3.1448,0;8.4585,2.9911,0;0,2.0104,0;11.4969,.352,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.4187,5.0832,0;6.5462,-.3226,0;-1.8182,4.0831,0;1.2132,2.441,0;11.3883,2.3567,0;1.9059,4.3255,0;8.4546,.4289,0;4.1438,1.6209,0;9.7928,-.2475,0;2.666,1.3674,0;9.6215,2.7528,0;3.7111,4.185,0;8.2363,4.0425,0;7.588,4.2095,0;7.7427,1.6811,0;6.4495,2.4193,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;12.0572,1.4609,0;12.5063,2.3543,0;12.7285,1.683,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;5.2452,2.6147,0;5.0797,3.601,0;6.1981,.7398,0;7.1873,.5933,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.5243,-.1473,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.7687,5.4402,0;6.0813,-.5065,0;-2.311,4.168,0;
Duplicates	ChEBI189456
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189456.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189456.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189456.sdf