CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190812_s0 (104697)

Formula C₃₄H₃₄O₁₄

MW 666.63

InChIKey VZIZYECOMULQAT-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.63

logP 2.3596

PSA 254.9

MR 168.819

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.62568

PM7_Total_Energy_ev -8769.08232

PM7_Electronic_Energy_ev -97254.98283

PM7_Dipole_Debye 4.01999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 546.48

PM7_COSMO_Volue_cubic_ang 741.84

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.717895688921318

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]-4-methyl-cyclohex-3-ene-1-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)C3C=C(CC(C3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)c5ccc(cc5O)O)C)O)O)O

Canonical_SMILES CC1=C[C@@H](c2c(O)cc(cc2O)/C=C/c2ccc(cc2O)O)[C@H]([C@H](C1)c1ccc(cc1O)O)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C34H34O14/c1-14-8-20(19-7-6-18(36)13-23(19)38)26(33(46)48-34-30(43)28(41)29(42)31(47-34)32(44)45)21(9-14)27-24(39)10-15(11-25(27)40)2-3-16-4-5-17(35)12-22(16)37/h2-7,9-13,20-21,26,28-31,34-43H,8H2,1H3,(H,44,45)/f/h44H

InChI_3D 1S/C34H34O14/c1-14-8-20(19-7-6-18(36)13-23(19)38)26(33(46)48-34-30(43)28(41)29(42)31(47-34)32(44)45)21(9-14)27-24(39)10-15(11-25(27)40)2-3-16-4-5-17(35)12-22(16)37/h2-7,9-13,20-21,26,28-31,34-43H,8H2,1H3,(H,44,45)/b3-2+/t20-,21-,26+,28+,29-,30+,31-,34-/m1/s1

AuxInfo 1/1/N:34,22,21,1,3,4,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,24,23,33,38,39,42,43,40,41,46,45,47,36,44,35,37,48/E:(10,11)(24,25)(39,40)(44,45)/F:34,22,21,1,3,4,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,24,23,33,38,39,42,43,40,41,46,45,47,44,36,35,37,48/E:(10,11)(24,25)(39,40)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;d5s6;s2;;s3d7;s4d8;s5d12;d6s12;s7d9;s8d11;;d19;s9;s10w21;;;s20;s12s19;s11s25;s23s26s27;s24;s29;s30;s31;s32;s20;d23;d24;s29s33;s13;s14;s15;s16;s17;s18;s24;s30;s31;s32;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:7.7242,-2.1556,0;.4797,3.3251,0;8.3606,-2.9269,0;-.5068,3.1611,0;4.8239,-.0092,0;6.1607,1.097,0;7.0254,-4.035,0;-.7963,4.8719,0;6.7334,-2.3248,0;5.8104,.1548,0;.83,4.2673,0;4.5345,1.7016,0;8.0163,-3.8658,0;-1.1466,3.9297,0;4.1842,.7594,0;5.5245,1.8752,0;6.3789,-3.2654,0;.1938,5.0455,0;4.2884,3.544,0;4.2914,4.5441,0;6.097,-1.5534,0;6.4468,-.6166,0;2.1987,2.6108,0;-2.5903,1.1954,0;3.4298,5.0517,0;3.4149,3.0466,0;2.5563,4.5542,0;2.5444,3.5492,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1603,5.0389,0;2.8385,1.8422,0;-3.2346,1.9602,0;0,2.0104,0;8.656,-4.6344,0;-2.1323,3.7614,0;3.1985,.5911,0;5.873,2.8125,0;5.3932,-3.4337,0;.5422,5.9828,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;7.8984,-1.6869,0;.7979,2.9394,0;8.8535,-2.8428,0;-.6811,2.6925,0;4.6497,-.4779,0;6.654,1.1789,0;6.8533,-4.5044,0;-1.1162,5.2562,0;4.7203,3.2921,0;5.6039,-1.6361,0;6.9399,-.5339,0;3.111,5.4369,0;3.7541,5.4322,0;3.0927,2.6642,0;2.389,5.0254,0;2.0527,3.6398,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.9129,5.4734,0;5.5948,5.2864,0;5.4078,4.6045,0;8.4832,-5.1035,0;-2.4516,4.1462,0;2.8791,.9759,0;6.366,2.8959,0;5.0739,-3.049,0;1.0352,6.0662,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190812_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190812_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190812_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190812_s0.sdf

Formula	C₃₄H₃₄O₁₄
MW	666.63
InChIKey	VZIZYECOMULQAT-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.63
logP	2.3596
PSA	254.9
MR	168.819
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.62568
PM7_Total_Energy_ev	-8769.08232
PM7_Electronic_Energy_ev	-97254.98283
PM7_Dipole_Debye	4.01999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	546.48
PM7_COSMO_Volue_cubic_ang	741.84
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.717895688921318
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]-4-methyl-cyclohex-3-ene-1-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)C3C=C(CC(C3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)c5ccc(cc5O)O)C)O)O)O
Canonical_SMILES	CC1=C[C@@H](c2c(O)cc(cc2O)/C=C/c2ccc(cc2O)O)[C@H]([C@H](C1)c1ccc(cc1O)O)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C34H34O14/c1-14-8-20(19-7-6-18(36)13-23(19)38)26(33(46)48-34-30(43)28(41)29(42)31(47-34)32(44)45)21(9-14)27-24(39)10-15(11-25(27)40)2-3-16-4-5-17(35)12-22(16)37/h2-7,9-13,20-21,26,28-31,34-43H,8H2,1H3,(H,44,45)/f/h44H
InChI_3D	1S/C34H34O14/c1-14-8-20(19-7-6-18(36)13-23(19)38)26(33(46)48-34-30(43)28(41)29(42)31(47-34)32(44)45)21(9-14)27-24(39)10-15(11-25(27)40)2-3-16-4-5-17(35)12-22(16)37/h2-7,9-13,20-21,26,28-31,34-43H,8H2,1H3,(H,44,45)/b3-2+/t20-,21-,26+,28+,29-,30+,31-,34-/m1/s1
AuxInfo	1/1/N:34,22,21,1,3,4,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,24,23,33,38,39,42,43,40,41,46,45,47,36,44,35,37,48/E:(10,11)(24,25)(39,40)(44,45)/F:34,22,21,1,3,4,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,24,23,33,38,39,42,43,40,41,46,45,47,44,36,35,37,48/E:(10,11)(24,25)(39,40)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;d5s6;s2;;s3d7;s4d8;s5d12;d6s12;s7d9;s8d11;;d19;s9;s10w21;;;s20;s12s19;s11s25;s23s26s27;s24;s29;s30;s31;s32;s20;d23;d24;s29s33;s13;s14;s15;s16;s17;s18;s24;s30;s31;s32;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:7.7242,-2.1556,0;.4797,3.3251,0;8.3606,-2.9269,0;-.5068,3.1611,0;4.8239,-.0092,0;6.1607,1.097,0;7.0254,-4.035,0;-.7963,4.8719,0;6.7334,-2.3248,0;5.8104,.1548,0;.83,4.2673,0;4.5345,1.7016,0;8.0163,-3.8658,0;-1.1466,3.9297,0;4.1842,.7594,0;5.5245,1.8752,0;6.3789,-3.2654,0;.1938,5.0455,0;4.2884,3.544,0;4.2914,4.5441,0;6.097,-1.5534,0;6.4468,-.6166,0;2.1987,2.6108,0;-2.5903,1.1954,0;3.4298,5.0517,0;3.4149,3.0466,0;2.5563,4.5542,0;2.5444,3.5492,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1603,5.0389,0;2.8385,1.8422,0;-3.2346,1.9602,0;0,2.0104,0;8.656,-4.6344,0;-2.1323,3.7614,0;3.1985,.5911,0;5.873,2.8125,0;5.3932,-3.4337,0;.5422,5.9828,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;7.8984,-1.6869,0;.7979,2.9394,0;8.8535,-2.8428,0;-.6811,2.6925,0;4.6497,-.4779,0;6.654,1.1789,0;6.8533,-4.5044,0;-1.1162,5.2562,0;4.7203,3.2921,0;5.6039,-1.6361,0;6.9399,-.5339,0;3.111,5.4369,0;3.7541,5.4322,0;3.0927,2.6642,0;2.389,5.0254,0;2.0527,3.6398,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.9129,5.4734,0;5.5948,5.2864,0;5.4078,4.6045,0;8.4832,-5.1035,0;-2.4516,4.1462,0;2.8791,.9759,0;6.366,2.8959,0;5.0739,-3.049,0;1.0352,6.0662,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190812_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190812_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190812_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190812_s0.sdf