CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180827_s0 (96610)

Formula C₃₂H₃₄O₁₉

MW 722.61

InChIKey FNKHXTHWSIPMPJ-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 19

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.35

logP -2.3723

PSA 298.64

MR 164.287

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -728.72787

PM7_Total_Energy_ev -9999.17583

PM7_Electronic_Energy_ev -112921.76116

PM7_Dipole_Debye 4.73412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 559.41

PM7_COSMO_Volue_cubic_ang 757.76

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.8623655913978494

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(1~{R})-1-methoxycarbonyl-2-oxo-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]ethyl]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)COC(=O)C(C(=O)OC)C5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)OC

Canonical_SMILES COC(=O)[C@@H]([C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C32H34O19/c1-45-12-5-3-11(4-6-12)14-9-47-16-8-13(7-15(33)18(16)20(14)34)49-32-26(40)22(36)21(35)17(50-32)10-48-31(44)19(30(43)46-2)27-24(38)23(37)25(39)28(51-27)29(41)42/h3-9,17,19,21-28,32-33,35-40H,10H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C32H34O19/c1-45-12-5-3-11(4-6-12)14-9-47-16-8-13(7-15(33)18(16)20(14)34)49-32-26(40)22(36)21(35)17(50-32)10-48-31(44)19(30(43)46-2)27-24(38)23(37)25(39)28(51-27)29(41)42/h3-9,17,19,21-28,32-33,35-40H,10H2,1-2H3,(H,41,42)/t17-,19-,21-,22-,23+,24+,25+,26-,27-,28+,32-/m1/s1

AuxInfo 1/1/N:29,30,1,2,3,4,6,5,13,31,7,10,11,14,12,9,26,8,32,15,24,22,21,23,20,25,27,19,16,17,18,28,40,33,46,44,43,45,42,47,34,41,35,36,49,50,37,51,48,39,38/E:(3,4)(5,6)(41,42)/F:29,30,1,2,3,4,6,5,13,31,7,10,11,14,12,9,26,8,32,15,24,22,21,23,20,25,27,19,16,17,18,28,40,33,46,44,43,45,42,47,41,34,35,36,49,50,37,51,48,39,38/E:(3,4)(5,6)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;;s16;s19;s20;;s21;s22;s22;s24;s23;s25;;;s26;s17s18s27;d15;d16;d17;d18;s9s13;s19s27;s26s28;s12;s16;s20;s21;s22;s23;s24;s25;s11s28;s10s29;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s40;s41;s42;s43;s44;s45;s46;s47;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-5.1989,-2.2685,0;-6.6716,1.0621,0;-5.2622,1.1785,0;-6.1859,-2.4296,0;-7.0608,-2.9245,0;-7.9209,-2.4144,0;-1.1701,4.2122,0;-7.915,-1.4144,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-7.0401,-.9195,0;-.8705,2.5031,0;7.8112,-1.5204,0;-7.2561,2.6926,0;-3.6317,1.763,0;-5.9087,.4156,0;2.5998,-1.5032,0;-4.845,-1.3333,0;-7.6129,.7247,0;-5.5996,2.1198,0;2.6052,1.5109,0;-6.1711,-1.4246,0;-1.8595,2.3236,0;.8675,-1.4978,0;-4.5659,-3.0427,0;-8.2,-4.253,0;-9.6419,-2.097,0;.3454,5.0872,0;-8.5006,.2347,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;6.9438,-2.0181,0;-6.4932,2.046,0;-4.2782,1,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-6.0199,-2.9013,0;-6.7431,-3.3107,0;-8.0965,-2.8826,0;-1.3403,4.6823,0;-8.408,-1.4978,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-7.3589,-.5343,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-7.5793,2.3111,0;-7.6375,3.0158,0;-6.9328,3.074,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-5.5272,.0923,0;1.3004,-1.748,0;-4.0725,-2.9622,0;-8.034,-4.7246,0;-9.9663,-2.4775,0;.3454,5.5872,0;-8.9923,.3254,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI180827_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180827_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180827_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180827_s0.sdf

Formula	C₃₂H₃₄O₁₉
MW	722.61
InChIKey	FNKHXTHWSIPMPJ-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	19
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.35
logP	-2.3723
PSA	298.64
MR	164.287
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-728.72787
PM7_Total_Energy_ev	-9999.17583
PM7_Electronic_Energy_ev	-112921.76116
PM7_Dipole_Debye	4.73412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	559.41
PM7_COSMO_Volue_cubic_ang	757.76
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.8623655913978494
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(1~{R})-1-methoxycarbonyl-2-oxo-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]ethyl]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)COC(=O)C(C(=O)OC)C5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)OC
Canonical_SMILES	COC(=O)[C@@H]([C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C32H34O19/c1-45-12-5-3-11(4-6-12)14-9-47-16-8-13(7-15(33)18(16)20(14)34)49-32-26(40)22(36)21(35)17(50-32)10-48-31(44)19(30(43)46-2)27-24(38)23(37)25(39)28(51-27)29(41)42/h3-9,17,19,21-28,32-33,35-40H,10H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C32H34O19/c1-45-12-5-3-11(4-6-12)14-9-47-16-8-13(7-15(33)18(16)20(14)34)49-32-26(40)22(36)21(35)17(50-32)10-48-31(44)19(30(43)46-2)27-24(38)23(37)25(39)28(51-27)29(41)42/h3-9,17,19,21-28,32-33,35-40H,10H2,1-2H3,(H,41,42)/t17-,19-,21-,22-,23+,24+,25+,26-,27-,28+,32-/m1/s1
AuxInfo	1/1/N:29,30,1,2,3,4,6,5,13,31,7,10,11,14,12,9,26,8,32,15,24,22,21,23,20,25,27,19,16,17,18,28,40,33,46,44,43,45,42,47,34,41,35,36,49,50,37,51,48,39,38/E:(3,4)(5,6)(41,42)/F:29,30,1,2,3,4,6,5,13,31,7,10,11,14,12,9,26,8,32,15,24,22,21,23,20,25,27,19,16,17,18,28,40,33,46,44,43,45,42,47,41,34,35,36,49,50,37,51,48,39,38/E:(3,4)(5,6)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;;s16;s19;s20;;s21;s22;s22;s24;s23;s25;;;s26;s17s18s27;d15;d16;d17;d18;s9s13;s19s27;s26s28;s12;s16;s20;s21;s22;s23;s24;s25;s11s28;s10s29;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s40;s41;s42;s43;s44;s45;s46;s47;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-5.1989,-2.2685,0;-6.6716,1.0621,0;-5.2622,1.1785,0;-6.1859,-2.4296,0;-7.0608,-2.9245,0;-7.9209,-2.4144,0;-1.1701,4.2122,0;-7.915,-1.4144,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-7.0401,-.9195,0;-.8705,2.5031,0;7.8112,-1.5204,0;-7.2561,2.6926,0;-3.6317,1.763,0;-5.9087,.4156,0;2.5998,-1.5032,0;-4.845,-1.3333,0;-7.6129,.7247,0;-5.5996,2.1198,0;2.6052,1.5109,0;-6.1711,-1.4246,0;-1.8595,2.3236,0;.8675,-1.4978,0;-4.5659,-3.0427,0;-8.2,-4.253,0;-9.6419,-2.097,0;.3454,5.0872,0;-8.5006,.2347,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;6.9438,-2.0181,0;-6.4932,2.046,0;-4.2782,1,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-6.0199,-2.9013,0;-6.7431,-3.3107,0;-8.0965,-2.8826,0;-1.3403,4.6823,0;-8.408,-1.4978,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-7.3589,-.5343,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-7.5793,2.3111,0;-7.6375,3.0158,0;-6.9328,3.074,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-5.5272,.0923,0;1.3004,-1.748,0;-4.0725,-2.9622,0;-8.034,-4.7246,0;-9.9663,-2.4775,0;.3454,5.5872,0;-8.9923,.3254,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI180827_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180827_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180827_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180827_s0.sdf