CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192072 (105760)

Formula C₂₉H₃₆O₁₅

MW 624.59

InChIKey FNMHEHXNBNCPCI-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 -581.33597

PM7_Total_Energy_ev -8476.45329

PM7_Electronic_Energy_ev -85766.19904

PM7_Dipole_Debye 4.46705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 553.96

PM7_COSMO_Volue_cubic_ang 711.3

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.851256178343949

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

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)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)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)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:26,1,2,13,3,4,14,27,29,5,6,28,22,7,8,9,10,11,12,23,15,18,19,16,20,21,17,25,24,33,34,35,36,30,38,39,37,40,41,44,42,31,32,43/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;s18;s19;s20;s21;s15s28;s17s24;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:4.7126,12.0435,0;7.8471,5.6823,0;5.3513,12.8129,0;8.8324,5.8534,0;6.0445,10.9314,0;8.1392,3.9719,0;5.0542,11.1036,0;7.4973,4.7455,0;6.3416,12.6408,0;9.4743,5.0799,0;6.6933,11.6991,0;9.131,4.1352,0;4.4121,10.3369,0;4.755,9.3975,0;4.113,8.6309,0;;1.8182,4.0831,0;-.8675,.4975,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;-.8675,1.5027,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;-1.4725,3.1448,0;6.5113,4.5786,0;3.8139,6.9248,0;5.5253,4.4118,0;3.128,8.8036,0;0,2.0104,0;3.5622,5.0832,0;6.9803,13.4103,0;10.4596,5.2511,0;7.6785,11.5279,0;9.7696,3.3657,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;4.22,12.1291,0;7.5278,6.0671,0;5.1785,13.2821,0;9.0053,6.3226,0;6.2153,10.4615,0;7.9642,3.5035,0;3.9196,10.4233,0;5.2475,9.3112,0;-.321,-.3833,0;1.326,4.1709,0;-1.36,.5838,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;-1.3597,1.4149,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.5947,4.0856,0;6.4279,5.0716,0;3.4305,7.2459,0;4.1972,6.6038,0;5.6087,3.9188,0;5.4419,4.9048,0;6.8068,13.8792,0;10.6318,5.7205,0;7.999,11.9117,0;10.2625,3.4498,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;

Duplicates ChEBI192072

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192072.sdf

Formula	C₂₉H₃₆O₁₅
MW	624.59
InChIKey	FNMHEHXNBNCPCI-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	-581.33597
PM7_Total_Energy_ev	-8476.45329
PM7_Electronic_Energy_ev	-85766.19904
PM7_Dipole_Debye	4.46705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	553.96
PM7_COSMO_Volue_cubic_ang	711.3
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.851256178343949
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)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)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)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:26,1,2,13,3,4,14,27,29,5,6,28,22,7,8,9,10,11,12,23,15,18,19,16,20,21,17,25,24,33,34,35,36,30,38,39,37,40,41,44,42,31,32,43/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;s18;s19;s20;s21;s15s28;s17s24;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:4.7126,12.0435,0;7.8471,5.6823,0;5.3513,12.8129,0;8.8324,5.8534,0;6.0445,10.9314,0;8.1392,3.9719,0;5.0542,11.1036,0;7.4973,4.7455,0;6.3416,12.6408,0;9.4743,5.0799,0;6.6933,11.6991,0;9.131,4.1352,0;4.4121,10.3369,0;4.755,9.3975,0;4.113,8.6309,0;;1.8182,4.0831,0;-.8675,.4975,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;-.8675,1.5027,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;-1.4725,3.1448,0;6.5113,4.5786,0;3.8139,6.9248,0;5.5253,4.4118,0;3.128,8.8036,0;0,2.0104,0;3.5622,5.0832,0;6.9803,13.4103,0;10.4596,5.2511,0;7.6785,11.5279,0;9.7696,3.3657,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;4.22,12.1291,0;7.5278,6.0671,0;5.1785,13.2821,0;9.0053,6.3226,0;6.2153,10.4615,0;7.9642,3.5035,0;3.9196,10.4233,0;5.2475,9.3112,0;-.321,-.3833,0;1.326,4.1709,0;-1.36,.5838,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;-1.3597,1.4149,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.5947,4.0856,0;6.4279,5.0716,0;3.4305,7.2459,0;4.1972,6.6038,0;5.6087,3.9188,0;5.4419,4.9048,0;6.8068,13.8792,0;10.6318,5.7205,0;7.999,11.9117,0;10.2625,3.4498,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;
Duplicates	ChEBI192072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192072.sdf