CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183949_s0 (98697)

Formula C₃₅H₄₆O₁₉

MW 770.74

InChIKey YMWRMAOPKNYHMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.74

logP -2.1641

PSA 304.21

MR 179.645

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -753.07759

PM7_Total_Energy_ev -10529.16448

PM7_Electronic_Energy_ev -129495.5948

PM7_Dipole_Debye 5.3713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 595.69

PM7_COSMO_Volue_cubic_ang 883.83

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.6960064724919093

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{S},3~{S},4~{S},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)OC5C(C(C(C(O5)C)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[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3

InChI_3D 1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35+/m0/s1

AuxInfo 1/0/N:32,31,1,2,13,3,4,14,33,35,5,6,34,26,25,7,8,9,10,11,12,27,15,20,19,17,16,23,22,24,21,18,29,30,28,40,41,42,43,36,47,46,45,44,49,48,50,54,53,38,37,39,51,52/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s8;s27;s33;d15;s25s28;s26s29;s27s30;s9;s10;s11;s12;s16;s17;s19;s20;s22;s23;s24;s15s21;s18s28;s29s34;s30s35;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-3.2048,3.3243,0;7.8471,5.6823,0;-4.189,3.1474,0;8.8324,5.8534,0;-3.5069,5.0329,0;8.1392,3.9719,0;-2.8604,4.2632,0;7.4973,4.7455,0;-4.8355,3.9171,0;9.4743,5.0799,0;-4.4977,4.8638,0;9.131,4.1352,0;-1.8754,4.4358,0;-1.5324,5.3751,0;-.5474,5.5478,0;;-.5893,9.9583,0;1.8182,4.0831,0;-.8675,.4975,0;.2738,10.4634,0;1.8183,5.0832,0;.8675,.4975,0;-.5893,8.9583,0;2.6813,3.578,0;-.8675,1.5027,0;1.1458,9.9633,0;2.6903,5.5832,0;.8675,1.5027,0;.2827,8.4583,0;3.5533,4.0781,0;-2.5903,1.1954,0;1.7363,11.6107,0;6.5113,4.5786,0;1.5668,6.9249,0;5.5253,4.4118,0;-.2045,6.4871,0;0,2.0104,0;1.1547,8.9582,0;3.5622,5.0832,0;-5.8197,3.7402,0;10.4596,5.2511,0;-5.1408,5.6296,0;9.7696,3.3657,0;1.1236,-1.3417,0;-2.3121,9.6511,0;-1.4629,-1.1481,0;-.8576,11.7985,0;2.5912,.7997,0;-1.1846,7.3127,0;3.8009,2.2331,0;.0946,4.7811,0;1.2132,2.441,0;.9247,7.6916,0;4.5393,4.2449,0;-2.8832,2.9414,0;7.5278,6.0671,0;-4.3592,2.6772,0;9.0053,6.3226,0;-3.3347,5.5023,0;7.9642,3.5035,0;-1.5544,4.0524,0;-1.8534,5.7585,0;-.321,-.3833,0;-.7622,10.4275,0;1.326,4.1709,0;-1.36,.5838,0;.5937,10.8477,0;1.6482,5.5534,0;1.0376,.0273,0;-1.0818,9.0446,0;2.3581,3.1966,0;-1.0404,1.9719,0;1.6388,9.8799,0;3.0113,5.9665,0;1.3597,1.4149,0;-.0383,8.0749,0;3.722,3.6074,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.2656,11.7794,0;2.2069,11.442,0;1.905,12.0814,0;6.5947,4.0856,0;6.4279,5.0716,0;1.1834,6.6039,0;1.9501,7.2459,0;5.6087,3.9188,0;5.4419,4.9047,0;-5.9891,3.2697,0;10.6318,5.7205,0;-5.6332,5.5425,0;10.2625,3.4498,0;.9521,-1.8113,0;-2.6343,10.0334,0;-1.9551,-1.2359,0;-.6889,12.2691,0;2.9122,.4164,0;-1.6768,7.2249,0;3.6281,1.7639,0;

Duplicates ChEBI183949_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183949_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183949_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183949_s0.sdf

Formula	C₃₅H₄₆O₁₉
MW	770.74
InChIKey	YMWRMAOPKNYHMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.74
logP	-2.1641
PSA	304.21
MR	179.645
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-753.07759
PM7_Total_Energy_ev	-10529.16448
PM7_Electronic_Energy_ev	-129495.5948
PM7_Dipole_Debye	5.3713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	595.69
PM7_COSMO_Volue_cubic_ang	883.83
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.6960064724919093
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{S},3~{S},4~{S},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)OC5C(C(C(C(O5)C)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[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3
InChI_3D	1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35+/m0/s1
AuxInfo	1/0/N:32,31,1,2,13,3,4,14,33,35,5,6,34,26,25,7,8,9,10,11,12,27,15,20,19,17,16,23,22,24,21,18,29,30,28,40,41,42,43,36,47,46,45,44,49,48,50,54,53,38,37,39,51,52/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s8;s27;s33;d15;s25s28;s26s29;s27s30;s9;s10;s11;s12;s16;s17;s19;s20;s22;s23;s24;s15s21;s18s28;s29s34;s30s35;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-3.2048,3.3243,0;7.8471,5.6823,0;-4.189,3.1474,0;8.8324,5.8534,0;-3.5069,5.0329,0;8.1392,3.9719,0;-2.8604,4.2632,0;7.4973,4.7455,0;-4.8355,3.9171,0;9.4743,5.0799,0;-4.4977,4.8638,0;9.131,4.1352,0;-1.8754,4.4358,0;-1.5324,5.3751,0;-.5474,5.5478,0;;-.5893,9.9583,0;1.8182,4.0831,0;-.8675,.4975,0;.2738,10.4634,0;1.8183,5.0832,0;.8675,.4975,0;-.5893,8.9583,0;2.6813,3.578,0;-.8675,1.5027,0;1.1458,9.9633,0;2.6903,5.5832,0;.8675,1.5027,0;.2827,8.4583,0;3.5533,4.0781,0;-2.5903,1.1954,0;1.7363,11.6107,0;6.5113,4.5786,0;1.5668,6.9249,0;5.5253,4.4118,0;-.2045,6.4871,0;0,2.0104,0;1.1547,8.9582,0;3.5622,5.0832,0;-5.8197,3.7402,0;10.4596,5.2511,0;-5.1408,5.6296,0;9.7696,3.3657,0;1.1236,-1.3417,0;-2.3121,9.6511,0;-1.4629,-1.1481,0;-.8576,11.7985,0;2.5912,.7997,0;-1.1846,7.3127,0;3.8009,2.2331,0;.0946,4.7811,0;1.2132,2.441,0;.9247,7.6916,0;4.5393,4.2449,0;-2.8832,2.9414,0;7.5278,6.0671,0;-4.3592,2.6772,0;9.0053,6.3226,0;-3.3347,5.5023,0;7.9642,3.5035,0;-1.5544,4.0524,0;-1.8534,5.7585,0;-.321,-.3833,0;-.7622,10.4275,0;1.326,4.1709,0;-1.36,.5838,0;.5937,10.8477,0;1.6482,5.5534,0;1.0376,.0273,0;-1.0818,9.0446,0;2.3581,3.1966,0;-1.0404,1.9719,0;1.6388,9.8799,0;3.0113,5.9665,0;1.3597,1.4149,0;-.0383,8.0749,0;3.722,3.6074,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.2656,11.7794,0;2.2069,11.442,0;1.905,12.0814,0;6.5947,4.0856,0;6.4279,5.0716,0;1.1834,6.6039,0;1.9501,7.2459,0;5.6087,3.9188,0;5.4419,4.9047,0;-5.9891,3.2697,0;10.6318,5.7205,0;-5.6332,5.5425,0;10.2625,3.4498,0;.9521,-1.8113,0;-2.6343,10.0334,0;-1.9551,-1.2359,0;-.6889,12.2691,0;2.9122,.4164,0;-1.6768,7.2249,0;3.6281,1.7639,0;
Duplicates	ChEBI183949_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183949_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183949_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183949_s0.sdf