CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187135_s0 (101579)

Formula C₂₉H₃₄O₁₄

MW 606.58

InChIKey OXTGLFRGBDFBHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP -0.4505

PSA 217.97

MR 146.768

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.82667

PM7_Total_Energy_ev -8154.1352

PM7_Electronic_Energy_ev -83272.6425

PM7_Dipole_Debye 10.31376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 529.55

PM7_COSMO_Volue_cubic_ang 672.08

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 3.4092950160771704

OPENEYE_Name 6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC

InChI 1/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3

InChI_3D 1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:26,27,28,1,2,3,4,13,5,29,23,6,10,15,14,11,9,24,7,8,21,20,12,19,18,22,16,17,25,40,30,38,37,34,36,35,39,41,42,33,31,32,43/E:(4,5)(6,7)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;s8;s16;s17;;s18;s19;s19;s21;s20;s22;s23;;;s24;d15;s9s14;s16s24;s23s25;s12;s18;s19;s20;s21;s22;s29;s10s27;s11s28;s17s25;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;-6.1066,-.113,0;-2.2076,-2.7587,0;-5.7704,.8288,0;-5.4634,-.8788,0;-4.7811,1.0067,0;-1.2173,-2.5866,0;-4.4741,-.7009,0;-3.272,1.8928,0;7.82,2.4985,0;-.8705,2.5031,0;-.2336,-2.7665,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8656,-1.645,0;-4.1279,.2428,0;.8675,-1.4978,0;-3.9758,-3.3258,0;-7.2282,-1.4563,0;-1.6148,-4.4052,0;-7.4955,1.1235,0;-5.1191,-1.8177,0;.7501,-2.9465,0;6.9552,3.0005,0;-.8675,1.5031,0;-3.4893,-.8751,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;-6.5407,.1351,0;-2.6417,-3.0067,0;-5.7726,1.3288,0;-5.896,-1.1294,0;-4.9546,1.4756,0;-1.2195,-3.0866,0;-4.4734,-1.2009,0;-3.5252,2.324,0;-3.0189,1.4616,0;-2.8408,2.1459,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.3236,-3.2584,0;-.1436,-2.2747,0;1.3004,-1.748,0;-4.4679,-3.2373,0;-7.7208,-1.3707,0;-1.9375,-4.7871,0;-7.669,1.5925,0;-5.4396,-2.2014,0;.9181,-3.4174,0;

Duplicates ChEBI187135_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187135_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187135_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187135_s0.sdf

Formula	C₂₉H₃₄O₁₄
MW	606.58
InChIKey	OXTGLFRGBDFBHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	-0.4505
PSA	217.97
MR	146.768
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.82667
PM7_Total_Energy_ev	-8154.1352
PM7_Electronic_Energy_ev	-83272.6425
PM7_Dipole_Debye	10.31376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	529.55
PM7_COSMO_Volue_cubic_ang	672.08
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	3.4092950160771704
OPENEYE_Name	6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC
InChI	1/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3
InChI_3D	1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:26,27,28,1,2,3,4,13,5,29,23,6,10,15,14,11,9,24,7,8,21,20,12,19,18,22,16,17,25,40,30,38,37,34,36,35,39,41,42,33,31,32,43/E:(4,5)(6,7)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;s8;s16;s17;;s18;s19;s19;s21;s20;s22;s23;;;s24;d15;s9s14;s16s24;s23s25;s12;s18;s19;s20;s21;s22;s29;s10s27;s11s28;s17s25;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;-6.1066,-.113,0;-2.2076,-2.7587,0;-5.7704,.8288,0;-5.4634,-.8788,0;-4.7811,1.0067,0;-1.2173,-2.5866,0;-4.4741,-.7009,0;-3.272,1.8928,0;7.82,2.4985,0;-.8705,2.5031,0;-.2336,-2.7665,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8656,-1.645,0;-4.1279,.2428,0;.8675,-1.4978,0;-3.9758,-3.3258,0;-7.2282,-1.4563,0;-1.6148,-4.4052,0;-7.4955,1.1235,0;-5.1191,-1.8177,0;.7501,-2.9465,0;6.9552,3.0005,0;-.8675,1.5031,0;-3.4893,-.8751,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;-6.5407,.1351,0;-2.6417,-3.0067,0;-5.7726,1.3288,0;-5.896,-1.1294,0;-4.9546,1.4756,0;-1.2195,-3.0866,0;-4.4734,-1.2009,0;-3.5252,2.324,0;-3.0189,1.4616,0;-2.8408,2.1459,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.3236,-3.2584,0;-.1436,-2.2747,0;1.3004,-1.748,0;-4.4679,-3.2373,0;-7.7208,-1.3707,0;-1.9375,-4.7871,0;-7.669,1.5925,0;-5.4396,-2.2014,0;.9181,-3.4174,0;
Duplicates	ChEBI187135_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187135_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187135_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187135_s0.sdf