CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182993 (97881)

Formula C₂₆H₃₄O₁₂

MW 538.55

InChIKey CBHWSKLIWKFSRU-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 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.35

logP -1.392

PSA 198.76

MR 130.651

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.20697

PM7_Total_Energy_ev -7194.37009

PM7_Electronic_Energy_ev -70903.92429

PM7_Dipole_Debye 4.83463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 468.55

PM7_COSMO_Volue_cubic_ang 618.67

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.195

PM7_Electronigativity_ev 4.195

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.1095690481898823

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(1~{S},2~{S},3~{S})-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-tetralin-1-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2c3cc(c(cc3CC(C2CO)(CO)O)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@@H]1[C@@H](c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cc(O)c(cc2C[C@@]1(O)CO)OC

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

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

AuxInfo 1/0/N:23,22,1,2,3,4,5,13,24,25,26,6,7,8,15,10,9,12,11,19,14,17,16,18,20,21,33,34,35,28,30,29,31,32,38,37,36,27/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s5;s3d9;s4d10;s7;s6s8;s14;;s16;s16;s17;s18;s13s15;;;s15;s19;s21;s19s20;s10;s16;s17;s18;s21;s24;s25;s26;s9s20;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s31;s32;s33;s34;s35;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;8.5166,3.7088,0;6.7826,4.7279,0;4.1762,2.9424,0;7.6391,3.2179,0;6.7714,3.7263,0;2.1987,2.6108,0;7.6516,5.2239,0;2.5434,3.555,0;8.5186,4.7144,0;7.6374,2.2151,0;5.9021,3.2319,0;5.8928,2.2271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7605,1.7186,0;.9199,4.1586,0;9.3919,6.2101,0;5.2821,.5871,0;-1.4725,3.1448,0;7.8749,.3693,0;0,2.0104,0;7.6579,6.2239,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.1123,.9572,0;4.9332,-.35,0;-1.8182,4.0831,0;8.5117,-.4017,0;1.2132,2.441,0;1.9059,4.3255,0;9.3871,5.2101,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;8.9477,3.4555,0;6.3517,4.9814,0;8.1302,2.2999,0;7.8055,1.7442,0;5.7346,3.703,0;5.4011,2.318,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;8.8919,6.2126,0;9.8919,6.2077,0;9.3943,6.7101,0;4.8136,.7616,0;5.7507,.4126,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.2604,.6877,0;7.4894,.0509,0;7.2265,6.4767,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.2799,.4862,0;4.4401,-.4332,0;-2.311,4.168,0;9.0047,-.3188,0;

Duplicates ChEBI182993

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182993.sdf

Formula	C₂₆H₃₄O₁₂
MW	538.55
InChIKey	CBHWSKLIWKFSRU-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	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.35
logP	-1.392
PSA	198.76
MR	130.651
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.20697
PM7_Total_Energy_ev	-7194.37009
PM7_Electronic_Energy_ev	-70903.92429
PM7_Dipole_Debye	4.83463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	468.55
PM7_COSMO_Volue_cubic_ang	618.67
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.195
PM7_Electronigativity_ev	4.195
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.1095690481898823
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(1~{S},2~{S},3~{S})-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-tetralin-1-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2c3cc(c(cc3CC(C2CO)(CO)O)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@@H]1[C@@H](c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cc(O)c(cc2C[C@@]1(O)CO)OC
InChI	1/C26H34O12/c1-35-18-6-13-8-26(34,11-29)15(9-27)21(14(13)7-16(18)30)12-3-4-17(19(5-12)36-2)37-25-24(33)23(32)22(31)20(10-28)38-25/h3-7,15,20-25,27-34H,8-11H2,1-2H3
InChI_3D	1S/C26H34O12/c1-35-18-6-13-8-26(34,11-29)15(9-27)21(14(13)7-16(18)30)12-3-4-17(19(5-12)36-2)37-25-24(33)23(32)22(31)20(10-28)38-25/h3-7,15,20-25,27-34H,8-11H2,1-2H3/t15-,20-,21+,22-,23+,24-,25-,26-/m1/s1
AuxInfo	1/0/N:23,22,1,2,3,4,5,13,24,25,26,6,7,8,15,10,9,12,11,19,14,17,16,18,20,21,33,34,35,28,30,29,31,32,38,37,36,27/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s5;s3d9;s4d10;s7;s6s8;s14;;s16;s16;s17;s18;s13s15;;;s15;s19;s21;s19s20;s10;s16;s17;s18;s21;s24;s25;s26;s9s20;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s31;s32;s33;s34;s35;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;8.5166,3.7088,0;6.7826,4.7279,0;4.1762,2.9424,0;7.6391,3.2179,0;6.7714,3.7263,0;2.1987,2.6108,0;7.6516,5.2239,0;2.5434,3.555,0;8.5186,4.7144,0;7.6374,2.2151,0;5.9021,3.2319,0;5.8928,2.2271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7605,1.7186,0;.9199,4.1586,0;9.3919,6.2101,0;5.2821,.5871,0;-1.4725,3.1448,0;7.8749,.3693,0;0,2.0104,0;7.6579,6.2239,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.1123,.9572,0;4.9332,-.35,0;-1.8182,4.0831,0;8.5117,-.4017,0;1.2132,2.441,0;1.9059,4.3255,0;9.3871,5.2101,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;8.9477,3.4555,0;6.3517,4.9814,0;8.1302,2.2999,0;7.8055,1.7442,0;5.7346,3.703,0;5.4011,2.318,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;8.8919,6.2126,0;9.8919,6.2077,0;9.3943,6.7101,0;4.8136,.7616,0;5.7507,.4126,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.2604,.6877,0;7.4894,.0509,0;7.2265,6.4767,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.2799,.4862,0;4.4401,-.4332,0;-2.311,4.168,0;9.0047,-.3188,0;
Duplicates	ChEBI182993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182993.sdf