CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9992 (4583)

Formula C₂₇H₃₀O₁₄

MW 578.53

InChIKey MVOUGOXRXQDXDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.36

logP -1.3658

PSA 250.97

MR 138.066

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.63142

PM7_Total_Energy_ev -7854.92208

PM7_Electronic_Energy_ev -77835.10705

PM7_Dipole_Debye 8.82914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 495.16

PM7_COSMO_Volue_cubic_ang 621.23

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.2386117647058823

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)C)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI 1/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3

InChI_3D 1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,13,27,24,5,10,15,14,25,6,8,7,22,23,11,12,20,21,18,19,9,17,16,41,32,28,39,40,33,34,37,38,35,36,30,29,31/E:(2,3)(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;s9s14;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s27;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7384,2.876,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-.8655,-1.645,0;2.4989,3.8545,0;-1.2071,-2.5849,0;2.1611,4.7958,0;-2.1908,-2.7648,0;1.1714,4.972,0;-2.8396,-1.997,0;-.3392,5.8554,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;.6513,-2.5178,0;4.0167,4.7256,0;-1.1994,-4.3349,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.82,3.4713,0;-.7145,-2.6705,0;2.6538,4.8809,0;-2.0173,-3.2337,0;1.3441,5.4412,0;-3.1589,-2.3817,0;-.5916,5.4237,0;-.7709,6.1077,0;-.0868,6.287,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;.6521,-3.0178,0;4.0179,5.2256,0;-.7653,-4.583,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;

Duplicates ChEBI9992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9992.sdf

Formula	C₂₇H₃₀O₁₄
MW	578.53
InChIKey	MVOUGOXRXQDXDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.36
logP	-1.3658
PSA	250.97
MR	138.066
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.63142
PM7_Total_Energy_ev	-7854.92208
PM7_Electronic_Energy_ev	-77835.10705
PM7_Dipole_Debye	8.82914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	495.16
PM7_COSMO_Volue_cubic_ang	621.23
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.2386117647058823
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	1/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3
InChI_3D	1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,13,27,24,5,10,15,14,25,6,8,7,22,23,11,12,20,21,18,19,9,17,16,41,32,28,39,40,33,34,37,38,35,36,30,29,31/E:(2,3)(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;s9s14;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s27;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7384,2.876,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-.8655,-1.645,0;2.4989,3.8545,0;-1.2071,-2.5849,0;2.1611,4.7958,0;-2.1908,-2.7648,0;1.1714,4.972,0;-2.8396,-1.997,0;-.3392,5.8554,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;.6513,-2.5178,0;4.0167,4.7256,0;-1.1994,-4.3349,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.82,3.4713,0;-.7145,-2.6705,0;2.6538,4.8809,0;-2.0173,-3.2337,0;1.3441,5.4412,0;-3.1589,-2.3817,0;-.5916,5.4237,0;-.7709,6.1077,0;-.0868,6.287,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;.6521,-3.0178,0;4.0179,5.2256,0;-.7653,-4.583,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;
Duplicates	ChEBI9992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9992.sdf