CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190899_s0 (104783)

Formula C₄₅H₄₆O₁₅

MW 826.85

InChIKey ZGBAWSPUWQWWOQ-DWJIEDQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 111

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.53

logP 5.2924

PSA 275.13

MR 219.871

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.30303

PM7_Total_Energy_ev -10576.62143

PM7_Electronic_Energy_ev -133832.85059

PM7_Dipole_Debye 9.28962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 665.35

PM7_COSMO_Volue_cubic_ang 980.64

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.6715220301850047

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(1~{S},5~{R},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]-3-methyl-cyclohex-3-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)C3C=C(CC(C3C(=O)c4ccc(c(c4O)CC=C(C)C)O)c5ccc(cc5O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)O)O)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C

InChI 1/C45H46O15/c1-20(2)4-10-27-31(47)13-12-28(38(27)52)39(53)36-29(26-11-9-25(19-33(26)49)59-45-42(56)40(54)41(55)43(60-45)44(57)58)14-21(3)15-30(36)37-34(50)16-22(17-35(37)51)5-6-23-7-8-24(46)18-32(23)48/h4-9,11-13,15-19,29-30,36,40-43,45-52,54-56H,10,14H2,1-3H3,(H,57,58)/f/h57H

InChI_3D 1S/C45H46O15/c1-20(2)4-10-27-31(47)13-12-28(38(27)52)39(53)36-29(26-11-9-25(19-33(26)49)59-45-42(56)40(54)41(55)43(60-45)44(57)58)14-21(3)15-30(36)37-34(50)16-22(17-35(37)51)5-6-23-7-8-24(46)18-32(23)48/h4-9,11-13,15-19,29-30,36,40-43,45-52,54-56H,10,14H2,1-3H3,(H,57,58)/b6-5+/t29-,30-,36+,40+,41-,42+,43-,45+/m1/s1

AuxInfo 1/1/N:43,44,42,29,28,27,1,4,6,45,3,2,5,33,25,7,8,9,10,31,26,13,11,17,18,14,16,12,35,34,19,22,23,20,21,36,15,24,30,39,38,40,37,32,41,49,50,53,54,51,52,55,46,58,57,59,47,56,60,48/E:(1,2)(16,17)(34,35)(50,51)(57,58)/F:43,44,42,29,28,27,1,4,6,45,3,2,5,33,25,7,8,9,10,31,26,13,11,17,18,14,16,12,35,34,19,22,23,20,21,36,15,24,30,39,38,40,37,32,41,49,50,53,54,51,52,55,46,58,57,59,56,47,60,48/E:(1,2)(16,17)(34,35)(50,51)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1;s2;d7s8;s3;;;s4d9;s6d10;s5d16;s7d15;d8s15;s9d11;s10d14;d12s16;;d25;s11;s13w27;;s12;d29;;s26;s15s25;s14s33;s30s34s35;s32;s37;s38;s39;s40;s26;s31;s31;s16s29;d30;d32;s37s41;s17;s19;s20;s21;s22;s23;s24;s32;s38;s39;s40;s18s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s27;s28;s29;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:13.4077,7.1616,0;9.2653,.6687,0;3.8258,2.0086,0;14.2781,7.6541,0;9.261,-.3313,0;2.8396,1.8432,0;10.7892,4.6794,0;9.9326,6.1883,0;15.1368,6.1463,0;2.5476,3.5535,0;13.4018,6.1565,0;8.3955,1.1725,0;10.7994,5.6793,0;4.1747,2.9514,0;9.0541,4.6922,0;7.5259,-.3288,0;15.1427,7.1515,0;2.1987,2.6108,0;8.3957,-.8326,0;9.9209,4.1832,0;9.0556,5.6973,0;14.2663,5.6437,0;3.5374,3.7286,0;7.5214,.6764,0;7.1969,4.7706,0;6.2127,4.9477,0;12.5314,5.6641,0;11.6698,6.1717,0;5.7953,-1.3314,0;8.3999,2.1725,0;5.7968,-2.3314,0;-1.2132,2.441,0;5.5628,4.1876,0;7.5347,3.8239,0;5.9006,3.2409,0;6.8883,3.0542,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.8767,5.8895,0;6.6636,-2.8301,0;4.9315,-2.8327,0;6.6606,-.8301,0;9.2682,2.6687,0;-.5734,3.2096,0;0,2.0104,0;16.0109,7.6477,0;8.3957,-1.8326,0;9.915,3.1832,0;8.1932,6.2037,0;14.2605,4.6437,0;3.8844,4.6664,0;6.6561,1.1776,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;12.9765,7.4148,0;9.6991,.9174,0;4.1446,1.6234,0;14.281,8.154,0;9.6936,-.582,0;2.6661,1.3742,0;11.2203,4.4262,0;9.9378,6.6883,0;15.5691,5.895,0;2.2271,3.9373,0;7.5202,5.1521,0;12.527,5.1641,0;11.6742,6.6717,0;5.3619,-1.082,0;5.128,3.9408,0;5.2446,4.5733,0;7.8552,3.4401,0;5.8955,2.7409,0;6.7133,2.5858,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4058,5.7215,0;6.3476,6.0576,0;5.7087,6.3605,0;6.9129,-2.3967,0;6.4142,-3.2634,0;7.097,-3.0794,0;5.1822,-3.2653,0;4.6809,-2.4,0;4.4989,-3.0833,0;6.9112,-1.2627,0;6.4099,-.3974,0;16.4428,7.3958,0;7.9627,-2.0826,0;10.3465,2.9307,0;8.1969,6.7037,0;13.826,4.3962,0;3.5651,5.0512,0;6.2227,.9283,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190899_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190899_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190899_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190899_s0.sdf

Formula	C₄₅H₄₆O₁₅
MW	826.85
InChIKey	ZGBAWSPUWQWWOQ-DWJIEDQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	111
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.53
logP	5.2924
PSA	275.13
MR	219.871
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.30303
PM7_Total_Energy_ev	-10576.62143
PM7_Electronic_Energy_ev	-133832.85059
PM7_Dipole_Debye	9.28962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	665.35
PM7_COSMO_Volue_cubic_ang	980.64
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.6715220301850047
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(1~{S},5~{R},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]-3-methyl-cyclohex-3-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)C3C=C(CC(C3C(=O)c4ccc(c(c4O)CC=C(C)C)O)c5ccc(cc5O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)O)O)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C
InChI	1/C45H46O15/c1-20(2)4-10-27-31(47)13-12-28(38(27)52)39(53)36-29(26-11-9-25(19-33(26)49)59-45-42(56)40(54)41(55)43(60-45)44(57)58)14-21(3)15-30(36)37-34(50)16-22(17-35(37)51)5-6-23-7-8-24(46)18-32(23)48/h4-9,11-13,15-19,29-30,36,40-43,45-52,54-56H,10,14H2,1-3H3,(H,57,58)/f/h57H
InChI_3D	1S/C45H46O15/c1-20(2)4-10-27-31(47)13-12-28(38(27)52)39(53)36-29(26-11-9-25(19-33(26)49)59-45-42(56)40(54)41(55)43(60-45)44(57)58)14-21(3)15-30(36)37-34(50)16-22(17-35(37)51)5-6-23-7-8-24(46)18-32(23)48/h4-9,11-13,15-19,29-30,36,40-43,45-52,54-56H,10,14H2,1-3H3,(H,57,58)/b6-5+/t29-,30-,36+,40+,41-,42+,43-,45+/m1/s1
AuxInfo	1/1/N:43,44,42,29,28,27,1,4,6,45,3,2,5,33,25,7,8,9,10,31,26,13,11,17,18,14,16,12,35,34,19,22,23,20,21,36,15,24,30,39,38,40,37,32,41,49,50,53,54,51,52,55,46,58,57,59,47,56,60,48/E:(1,2)(16,17)(34,35)(50,51)(57,58)/F:43,44,42,29,28,27,1,4,6,45,3,2,5,33,25,7,8,9,10,31,26,13,11,17,18,14,16,12,35,34,19,22,23,20,21,36,15,24,30,39,38,40,37,32,41,49,50,53,54,51,52,55,46,58,57,59,56,47,60,48/E:(1,2)(16,17)(34,35)(50,51)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1;s2;d7s8;s3;;;s4d9;s6d10;s5d16;s7d15;d8s15;s9d11;s10d14;d12s16;;d25;s11;s13w27;;s12;d29;;s26;s15s25;s14s33;s30s34s35;s32;s37;s38;s39;s40;s26;s31;s31;s16s29;d30;d32;s37s41;s17;s19;s20;s21;s22;s23;s24;s32;s38;s39;s40;s18s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s27;s28;s29;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:13.4077,7.1616,0;9.2653,.6687,0;3.8258,2.0086,0;14.2781,7.6541,0;9.261,-.3313,0;2.8396,1.8432,0;10.7892,4.6794,0;9.9326,6.1883,0;15.1368,6.1463,0;2.5476,3.5535,0;13.4018,6.1565,0;8.3955,1.1725,0;10.7994,5.6793,0;4.1747,2.9514,0;9.0541,4.6922,0;7.5259,-.3288,0;15.1427,7.1515,0;2.1987,2.6108,0;8.3957,-.8326,0;9.9209,4.1832,0;9.0556,5.6973,0;14.2663,5.6437,0;3.5374,3.7286,0;7.5214,.6764,0;7.1969,4.7706,0;6.2127,4.9477,0;12.5314,5.6641,0;11.6698,6.1717,0;5.7953,-1.3314,0;8.3999,2.1725,0;5.7968,-2.3314,0;-1.2132,2.441,0;5.5628,4.1876,0;7.5347,3.8239,0;5.9006,3.2409,0;6.8883,3.0542,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.8767,5.8895,0;6.6636,-2.8301,0;4.9315,-2.8327,0;6.6606,-.8301,0;9.2682,2.6687,0;-.5734,3.2096,0;0,2.0104,0;16.0109,7.6477,0;8.3957,-1.8326,0;9.915,3.1832,0;8.1932,6.2037,0;14.2605,4.6437,0;3.8844,4.6664,0;6.6561,1.1776,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;12.9765,7.4148,0;9.6991,.9174,0;4.1446,1.6234,0;14.281,8.154,0;9.6936,-.582,0;2.6661,1.3742,0;11.2203,4.4262,0;9.9378,6.6883,0;15.5691,5.895,0;2.2271,3.9373,0;7.5202,5.1521,0;12.527,5.1641,0;11.6742,6.6717,0;5.3619,-1.082,0;5.128,3.9408,0;5.2446,4.5733,0;7.8552,3.4401,0;5.8955,2.7409,0;6.7133,2.5858,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4058,5.7215,0;6.3476,6.0576,0;5.7087,6.3605,0;6.9129,-2.3967,0;6.4142,-3.2634,0;7.097,-3.0794,0;5.1822,-3.2653,0;4.6809,-2.4,0;4.4989,-3.0833,0;6.9112,-1.2627,0;6.4099,-.3974,0;16.4428,7.3958,0;7.9627,-2.0826,0;10.3465,2.9307,0;8.1969,6.7037,0;13.826,4.3962,0;3.5651,5.0512,0;6.2227,.9283,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190899_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190899_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190899_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190899_s0.sdf