CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190868 (104751)

Formula C₂₉H₃₂O₁₅

MW 620.56

InChIKey RHJULGLSOARXMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.12

logP -0.5275

PSA 235.04

MR 147.07

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.56726

PM7_Total_Energy_ev -8422.54662

PM7_Electronic_Energy_ev -86064.7381

PM7_Dipole_Debye 6.38809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 529.84

PM7_COSMO_Volue_cubic_ang 690.82

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 3.175515921527535

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-5-yl]oxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3OC4C(C(C(C(O4)COC(=O)C)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI 1/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3

InChI_3D 1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1

AuxInfo 1/0/N:28,27,1,2,3,4,5,6,13,29,23,16,7,10,11,15,14,9,12,24,8,19,17,18,21,22,20,26,25,31,35,36,30,39,37,38,40,41,43,33,32,42,34,44/E:(3,4)(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s17;s18;s17;s18;s19;s20;s22;s21;s16;s23;s24;d15;d16;s9s14;s23s26;s24s25;s10;s11;s17;s18;s19;s21;s22;s12s25;s16s29;s20s26;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.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;2.261,-3.6852,0;-5.3678,-6.2014,0;-1.9827,-3.4813,0;-5.7102,-5.2618,0;-1.3456,-4.2521,0;-4.3839,-6.3803,0;-1.6392,-2.5422,0;-5.0622,-4.4934,0;-.3549,-4.082,0;-.6485,-2.372,0;-3.7359,-5.6119,0;3.2443,-3.8671,0;-6.5773,-3.6176,0;.6285,-4.2639,0;2.5998,-1.5032,0;1.9268,-2.7426,0;2.6052,1.5109,0;-4.0717,-4.6645,0;-.0013,-3.1411,0;6.9552,3.0005,0;-.8675,1.5031,0;-5.3738,-7.9514,0;-2.847,-2.9783,0;-7.2262,-6.136,0;-2.8713,-7.2605,0;-1.6331,-.7922,0;.8675,-1.4978,0;1.6118,-4.4458,0;-2.8667,-5.1174,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-5.8603,-6.2875,0;-2.3062,-3.8626,0;-6.031,-4.8783,0;-1.1771,-4.7229,0;-4.557,-6.8494,0;-2.1314,-2.4541,0;-4.8919,-4.0233,0;-.3581,-4.582,0;-.8184,-1.9017,0;-3.4162,-5.9963,0;3.3352,-3.3754,0;3.1533,-4.3587,0;3.7359,-3.958,0;-6.8275,-4.0505,0;-6.3271,-3.1847,0;-7.0102,-3.3674,0;.7194,-3.7722,0;.5375,-4.7555,0;6.9563,3.5005,0;-1.2998,1.2518,0;-5.8076,-8.1999,0;-3.2809,-3.2268,0;-7.6591,-5.8858,0;-2.873,-7.7605,0;-2.0653,-.5407,0;

Duplicates ChEBI190868

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190868.sdf

Formula	C₂₉H₃₂O₁₅
MW	620.56
InChIKey	RHJULGLSOARXMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.12
logP	-0.5275
PSA	235.04
MR	147.07
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.56726
PM7_Total_Energy_ev	-8422.54662
PM7_Electronic_Energy_ev	-86064.7381
PM7_Dipole_Debye	6.38809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	529.84
PM7_COSMO_Volue_cubic_ang	690.82
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	3.175515921527535
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-5-yl]oxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3OC4C(C(C(C(O4)COC(=O)C)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	1/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3
InChI_3D	1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1
AuxInfo	1/0/N:28,27,1,2,3,4,5,6,13,29,23,16,7,10,11,15,14,9,12,24,8,19,17,18,21,22,20,26,25,31,35,36,30,39,37,38,40,41,43,33,32,42,34,44/E:(3,4)(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s17;s18;s17;s18;s19;s20;s22;s21;s16;s23;s24;d15;d16;s9s14;s23s26;s24s25;s10;s11;s17;s18;s19;s21;s22;s12s25;s16s29;s20s26;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.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;2.261,-3.6852,0;-5.3678,-6.2014,0;-1.9827,-3.4813,0;-5.7102,-5.2618,0;-1.3456,-4.2521,0;-4.3839,-6.3803,0;-1.6392,-2.5422,0;-5.0622,-4.4934,0;-.3549,-4.082,0;-.6485,-2.372,0;-3.7359,-5.6119,0;3.2443,-3.8671,0;-6.5773,-3.6176,0;.6285,-4.2639,0;2.5998,-1.5032,0;1.9268,-2.7426,0;2.6052,1.5109,0;-4.0717,-4.6645,0;-.0013,-3.1411,0;6.9552,3.0005,0;-.8675,1.5031,0;-5.3738,-7.9514,0;-2.847,-2.9783,0;-7.2262,-6.136,0;-2.8713,-7.2605,0;-1.6331,-.7922,0;.8675,-1.4978,0;1.6118,-4.4458,0;-2.8667,-5.1174,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-5.8603,-6.2875,0;-2.3062,-3.8626,0;-6.031,-4.8783,0;-1.1771,-4.7229,0;-4.557,-6.8494,0;-2.1314,-2.4541,0;-4.8919,-4.0233,0;-.3581,-4.582,0;-.8184,-1.9017,0;-3.4162,-5.9963,0;3.3352,-3.3754,0;3.1533,-4.3587,0;3.7359,-3.958,0;-6.8275,-4.0505,0;-6.3271,-3.1847,0;-7.0102,-3.3674,0;.7194,-3.7722,0;.5375,-4.7555,0;6.9563,3.5005,0;-1.2998,1.2518,0;-5.8076,-8.1999,0;-3.2809,-3.2268,0;-7.6591,-5.8858,0;-2.873,-7.7605,0;-2.0653,-.5407,0;
Duplicates	ChEBI190868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190868.sdf