CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5160 (2185)

Formula C₂₉H₃₆O₁₅

MW 624.59

InChIKey DTOUWTJYUCZJQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.18

logP -1.0159

PSA 245.29

MR 148.423

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -579.74726

PM7_Total_Energy_ev -8476.40073

PM7_Electronic_Energy_ev -87288.55356

PM7_Dipole_Debye 5.99208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 540.87

PM7_COSMO_Volue_cubic_ang 718.35

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 3.205715140123035

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)OCCc4ccc(c(c4)O)O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3

InChI_3D 1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1

AuxInfo 1/0/N:26,1,2,13,3,4,14,27,29,5,6,28,22,7,8,9,10,11,12,23,15,18,16,17,20,21,19,25,24,33,34,35,36,30,39,37,38,40,41,44,43,31,32,42/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s8;s23;s27;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s17;s18;s20;s21;s15s19;s24s28;s25s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-2.065,10.0811,0;4.6431,.4986,0;-2.4093,11.02,0;4.9848,-.4413,0;-.4343,10.6738,0;6.2721,1.096,0;-1.0808,9.9041,0;5.2818,1.2681,0;-1.7628,11.7897,0;5.9751,-.6134,0;-.772,11.6205,0;6.6238,.1544,0;-.7406,8.9638,0;.2439,8.7882,0;.5841,7.8478,0;;3.0314,6.5242,0;-.8675,.4975,0;2.1639,6.0267,0;.8675,.4975,0;3.8989,6.0267,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.8989,5.0215,0;-1.4725,3.1448,0;4.9361,2.2065,0;1.5589,3.3794,0;4.5904,3.1448,0;-.0602,7.083,0;0,2.0104,0;3.0314,4.5138,0;-2.1071,12.7285,0;6.3167,-1.5532,0;-.1288,12.3863,0;7.6091,-.0168,0;1.1236,-1.3417,0;4.155,7.8658,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.6226,5.7245,0;1.5686,7.6723,0;1.2132,2.441,0;4.2446,4.0831,0;-2.3866,9.6982,0;4.1505,.5842,0;-2.9018,11.1063,0;4.6638,-.8246,0;.0578,10.5853,0;6.5915,1.4808,0;-1.0627,8.5814,0;.566,9.1706,0;-.321,-.3833,0;2.7104,6.9075,0;-1.36,.5838,0;1.6714,5.9403,0;1.0376,.0273,0;4.069,6.4969,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;4.3912,5.1093,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.4052,2.3793,0;4.4669,2.0336,0;2.0281,3.2065,0;1.0898,3.5522,0;5.0595,3.3177,0;4.1212,2.9719,0;-2.5998,12.8142,0;5.9951,-1.9361,0;-.2996,12.8562,0;7.7812,-.4862,0;.9521,-1.8113,0;3.9835,8.3355,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.9437,6.1078,0;

Duplicates ChEBI5160

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5160.sdf

Formula	C₂₉H₃₆O₁₅
MW	624.59
InChIKey	DTOUWTJYUCZJQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.18
logP	-1.0159
PSA	245.29
MR	148.423
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-579.74726
PM7_Total_Energy_ev	-8476.40073
PM7_Electronic_Energy_ev	-87288.55356
PM7_Dipole_Debye	5.99208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	540.87
PM7_COSMO_Volue_cubic_ang	718.35
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	3.205715140123035
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)OCCc4ccc(c(c4)O)O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3
InChI_3D	1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1
AuxInfo	1/0/N:26,1,2,13,3,4,14,27,29,5,6,28,22,7,8,9,10,11,12,23,15,18,16,17,20,21,19,25,24,33,34,35,36,30,39,37,38,40,41,44,43,31,32,42/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s8;s23;s27;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s17;s18;s20;s21;s15s19;s24s28;s25s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-2.065,10.0811,0;4.6431,.4986,0;-2.4093,11.02,0;4.9848,-.4413,0;-.4343,10.6738,0;6.2721,1.096,0;-1.0808,9.9041,0;5.2818,1.2681,0;-1.7628,11.7897,0;5.9751,-.6134,0;-.772,11.6205,0;6.6238,.1544,0;-.7406,8.9638,0;.2439,8.7882,0;.5841,7.8478,0;;3.0314,6.5242,0;-.8675,.4975,0;2.1639,6.0267,0;.8675,.4975,0;3.8989,6.0267,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.8989,5.0215,0;-1.4725,3.1448,0;4.9361,2.2065,0;1.5589,3.3794,0;4.5904,3.1448,0;-.0602,7.083,0;0,2.0104,0;3.0314,4.5138,0;-2.1071,12.7285,0;6.3167,-1.5532,0;-.1288,12.3863,0;7.6091,-.0168,0;1.1236,-1.3417,0;4.155,7.8658,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.6226,5.7245,0;1.5686,7.6723,0;1.2132,2.441,0;4.2446,4.0831,0;-2.3866,9.6982,0;4.1505,.5842,0;-2.9018,11.1063,0;4.6638,-.8246,0;.0578,10.5853,0;6.5915,1.4808,0;-1.0627,8.5814,0;.566,9.1706,0;-.321,-.3833,0;2.7104,6.9075,0;-1.36,.5838,0;1.6714,5.9403,0;1.0376,.0273,0;4.069,6.4969,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;4.3912,5.1093,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.4052,2.3793,0;4.4669,2.0336,0;2.0281,3.2065,0;1.0898,3.5522,0;5.0595,3.3177,0;4.1212,2.9719,0;-2.5998,12.8142,0;5.9951,-1.9361,0;-.2996,12.8562,0;7.7812,-.4862,0;.9521,-1.8113,0;3.9835,8.3355,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.9437,6.1078,0;
Duplicates	ChEBI5160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5160.sdf