CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185396_s0 (100029)

Formula C₃₆H₃₄O₁₅

MW 706.66

InChIKey YNFWWLNIQRIDND-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.52

logP 1.4436

PSA 256.29

MR 173.376

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.3672

PM7_Total_Energy_ev -9309.0347

PM7_Electronic_Energy_ev -102414.74993

PM7_Dipole_Debye 9.65234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 603.63

PM7_COSMO_Volue_cubic_ang 762.47

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.565868540128602

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{S},4~{R})-3-hydroxy-2-(3-hydroxyphenyl)-4-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-8-yl]chroman-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C4c5ccc(cc5OC(C4O)c6cccc(c6)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O2)O

Canonical_SMILES Oc1cccc(c1)[C@H]1Oc2cc(ccc2[C@@H]([C@@H]1O)c1c(O)cc(c2c1O[C@@H](c1cccc(c1)O)[C@@H](C2)O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C36H34O15/c37-16-5-1-3-14(9-16)31-23(41)12-20-21(39)13-22(40)26(33(20)50-31)25-19-8-7-18(48-36-30(45)28(43)29(44)34(51-36)35(46)47)11-24(19)49-32(27(25)42)15-4-2-6-17(38)10-15/h1-11,13,23,25,27-32,34,36-45H,12H2,(H,46,47)/f/h46H

InChI_3D 1S/C36H34O15/c37-16-5-1-3-14(9-16)31-23(41)12-20-21(39)13-22(40)26(33(20)50-31)25-19-8-7-18(48-36-30(45)28(43)29(44)34(51-36)35(46)47)11-24(19)49-32(27(25)42)15-4-2-6-17(38)10-15/h1-11,13,23,25,27-32,34,36-45H,12H2,(H,46,47)/t23-,25-,27+,28+,29-,30+,31+,32-,34-,36+/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,11,26,12,13,14,20,21,22,15,16,23,24,31,18,27,17,32,34,33,35,28,29,19,30,25,36,41,42,43,44,46,47,49,48,50,37,45,51,38,39,40/E:(46,47)/F:1,2,3,4,6,7,8,5,9,10,11,26,12,13,14,20,21,22,15,16,23,24,31,18,27,17,32,34,33,35,28,29,19,30,25,36,41,42,43,44,46,47,49,48,50,45,37,51,38,39,40/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;;s3d9;s4d10;s5;;;s11d15;d16s17;d6s9;d7s10;s8d11;d12s16;s12d17;;s16;s15s17;s13;s14;s25;s26s28;s27s29;s30;s33;s34;s35;d25;s18s29;s19s28;s30s36;s20;s21;s23;s24;s25;s31;s32;s33;s34;s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-.334,-1.5317,0;3.5228,3.6512,0;.5298,-2.0356,0;3.1823,2.7109,0;.868,-.4978,0;-1.2053,-2.0329,0;4.5129,3.8245,0;;-.3402,-3.5369,0;4.8121,2.1155,0;.868,1.5138,0;5.3595,-2.4537,0;.5311,-3.0357,0;3.8219,1.9422,0;1.736,-.0012,0;4.0272,-3.5667,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-1.2129,-3.038,0;5.1626,3.0576,0;0,1.0057,0;5.0119,-3.392,0;4.7152,-1.6815,0;-3.1468,2.3351,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;-2.5003,3.098,0;2.6926,-4.6833,0;3.4761,-.0036,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;-2.8094,1.3938,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.8595,2.3236,0;-2.0797,-3.5366,0;6.1476,3.23,0;5.6529,-4.1595,0;5.0627,-.7438,0;-4.1308,2.5136,0;1.1765,-5.5574,0;5.2002,.2965,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-.8675,1.5031,0;-.3325,-1.0317,0;3.2013,4.0341,0;.9632,-1.7863,0;2.6898,2.6247,0;.8677,-.9978,0;-1.6372,-1.7809,0;4.6831,4.2947,0;-.4327,-.2506,0;-.3396,-4.0369,0;5.1319,1.7311,0;.8678,2.0138,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;-2.9326,3.3493,0;2.8638,-5.1531,0;3.6456,-.474,0;-2.6479,4.13,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;-2.0805,-4.0366,0;6.3192,3.6996,0;5.4808,-4.629,0;5.5556,-.6598,0;-4.454,2.1321,0;1.1762,-6.0574,0;5.3722,.7659,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;

Duplicates ChEBI185396_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185396_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185396_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185396_s0.sdf

Formula	C₃₆H₃₄O₁₅
MW	706.66
InChIKey	YNFWWLNIQRIDND-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.52
logP	1.4436
PSA	256.29
MR	173.376
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.3672
PM7_Total_Energy_ev	-9309.0347
PM7_Electronic_Energy_ev	-102414.74993
PM7_Dipole_Debye	9.65234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	603.63
PM7_COSMO_Volue_cubic_ang	762.47
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.565868540128602
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{S},4~{R})-3-hydroxy-2-(3-hydroxyphenyl)-4-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-8-yl]chroman-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C4c5ccc(cc5OC(C4O)c6cccc(c6)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O2)O
Canonical_SMILES	Oc1cccc(c1)[C@H]1Oc2cc(ccc2[C@@H]([C@@H]1O)c1c(O)cc(c2c1O[C@@H](c1cccc(c1)O)[C@@H](C2)O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C36H34O15/c37-16-5-1-3-14(9-16)31-23(41)12-20-21(39)13-22(40)26(33(20)50-31)25-19-8-7-18(48-36-30(45)28(43)29(44)34(51-36)35(46)47)11-24(19)49-32(27(25)42)15-4-2-6-17(38)10-15/h1-11,13,23,25,27-32,34,36-45H,12H2,(H,46,47)/f/h46H
InChI_3D	1S/C36H34O15/c37-16-5-1-3-14(9-16)31-23(41)12-20-21(39)13-22(40)26(33(20)50-31)25-19-8-7-18(48-36-30(45)28(43)29(44)34(51-36)35(46)47)11-24(19)49-32(27(25)42)15-4-2-6-17(38)10-15/h1-11,13,23,25,27-32,34,36-45H,12H2,(H,46,47)/t23-,25-,27+,28+,29-,30+,31+,32-,34-,36+/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,11,26,12,13,14,20,21,22,15,16,23,24,31,18,27,17,32,34,33,35,28,29,19,30,25,36,41,42,43,44,46,47,49,48,50,37,45,51,38,39,40/E:(46,47)/F:1,2,3,4,6,7,8,5,9,10,11,26,12,13,14,20,21,22,15,16,23,24,31,18,27,17,32,34,33,35,28,29,19,30,25,36,41,42,43,44,46,47,49,48,50,45,37,51,38,39,40/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;;s3d9;s4d10;s5;;;s11d15;d16s17;d6s9;d7s10;s8d11;d12s16;s12d17;;s16;s15s17;s13;s14;s25;s26s28;s27s29;s30;s33;s34;s35;d25;s18s29;s19s28;s30s36;s20;s21;s23;s24;s25;s31;s32;s33;s34;s35;s22s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-.334,-1.5317,0;3.5228,3.6512,0;.5298,-2.0356,0;3.1823,2.7109,0;.868,-.4978,0;-1.2053,-2.0329,0;4.5129,3.8245,0;;-.3402,-3.5369,0;4.8121,2.1155,0;.868,1.5138,0;5.3595,-2.4537,0;.5311,-3.0357,0;3.8219,1.9422,0;1.736,-.0012,0;4.0272,-3.5667,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-1.2129,-3.038,0;5.1626,3.0576,0;0,1.0057,0;5.0119,-3.392,0;4.7152,-1.6815,0;-3.1468,2.3351,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;-2.5003,3.098,0;2.6926,-4.6833,0;3.4761,-.0036,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;-2.8094,1.3938,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.8595,2.3236,0;-2.0797,-3.5366,0;6.1476,3.23,0;5.6529,-4.1595,0;5.0627,-.7438,0;-4.1308,2.5136,0;1.1765,-5.5574,0;5.2002,.2965,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-.8675,1.5031,0;-.3325,-1.0317,0;3.2013,4.0341,0;.9632,-1.7863,0;2.6898,2.6247,0;.8677,-.9978,0;-1.6372,-1.7809,0;4.6831,4.2947,0;-.4327,-.2506,0;-.3396,-4.0369,0;5.1319,1.7311,0;.8678,2.0138,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;-2.9326,3.3493,0;2.8638,-5.1531,0;3.6456,-.474,0;-2.6479,4.13,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;-2.0805,-4.0366,0;6.3192,3.6996,0;5.4808,-4.629,0;5.5556,-.6598,0;-4.454,2.1321,0;1.1762,-6.0574,0;5.3722,.7659,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;
Duplicates	ChEBI185396_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185396_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185396_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185396_s0.sdf