CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7910 (3535)

Formula C₂₇H₃₀O₁₅

MW 594.52

InChIKey ISNRVVKKHPECQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.13

logP -2.3934

PSA 271.2

MR 139.227

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.31402

PM7_Total_Energy_ev -8150.06166

PM7_Electronic_Energy_ev -79660.33855

PM7_Dipole_Debye 4.41932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 517.52

PM7_COSMO_Volue_cubic_ang 631.42

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.3312007692307692

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

SMILES c1cc(ccc1c2coc3c(c2=O)c(c(c(c3C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)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](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O

InChI 1/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2

InChI_3D 1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,27,26,13,5,10,14,25,24,6,8,7,15,23,22,11,12,21,20,19,18,9,17,16,42,41,32,28,40,39,33,34,38,37,36,35,29,31,30/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s14;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;s9s13;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s26;s27;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;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;6.9438,-2.0181,0;.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;-1.2025,6.3601,0;-5.2312,-.6395,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;3.911,1.2524,0;.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;-.0868,6.287,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;.6521,-3.0178,0;4.449,4.4745,0;-.7653,-4.583,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-1.6369,6.1126,0;-5.2348,-.1395,0;

Duplicates ChEBI7910

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7910.sdf

Formula	C₂₇H₃₀O₁₅
MW	594.52
InChIKey	ISNRVVKKHPECQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.13
logP	-2.3934
PSA	271.2
MR	139.227
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.31402
PM7_Total_Energy_ev	-8150.06166
PM7_Electronic_Energy_ev	-79660.33855
PM7_Dipole_Debye	4.41932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	517.52
PM7_COSMO_Volue_cubic_ang	631.42
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.3312007692307692
OPENEYE_Name	5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)c(c(c(c3C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)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](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O
InChI	1/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2
InChI_3D	1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,27,26,13,5,10,14,25,24,6,8,7,15,23,22,11,12,21,20,19,18,9,17,16,42,41,32,28,40,39,33,34,38,37,36,35,29,31,30/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s14;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;s9s13;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s26;s27;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;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;6.9438,-2.0181,0;.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;-1.2025,6.3601,0;-5.2312,-.6395,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;3.911,1.2524,0;.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;-.0868,6.287,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;.6521,-3.0178,0;4.449,4.4745,0;-.7653,-4.583,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-1.6369,6.1126,0;-5.2348,-.1395,0;
Duplicates	ChEBI7910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7910.sdf