CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186024_s0 (100598)

Formula C₂₇H₂₈O₁₄

MW 576.51

InChIKey FUKCNWJCRSRWIJ-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.23

logP 0.2584

PSA 244.65

MR 138.545

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.04838

PM7_Total_Energy_ev -7829.3293

PM7_Electronic_Energy_ev -81469.46893

PM7_Dipole_Debye 3.6744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 445.75

PM7_COSMO_Volue_cubic_ang 637.4

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.2169595596755505

OPENEYE_Name (3~{S})-5-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O

Canonical_SMILES O=C(C[C@](CC(=O)O)(O)C)OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)/t17-,22+,23+,24-,26+,27-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,13,24,25,26,6,10,11,12,15,14,22,16,17,7,8,21,20,19,9,18,27,33,34,35,28,29,36,30,39,38,37,40,41,31,32/E:(2,3)(4,5)(32,33)/F:23,1,2,3,4,5,13,24,25,26,6,10,11,12,15,14,22,16,17,7,8,21,20,19,9,18,27,33,34,35,28,36,29,30,39,38,37,40,41,31,32/E:(2,3)(4,5)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;;;s8;s18;s19;s20;s21;;s16;s17;s22;s23s24s25;d15;d16;d17;s9s14;s18s22;s10;s11;s12;s16;s19;s20;s21;s27;s17s26;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s33;s34;s35;s36;s37;s38;s39;s40;/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;-5.5242,7.8842,0;-2.0713,5.865,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;-4.3025,6.0113,0;-4.661,7.3794,0;-2.9345,6.3698,0;-.3392,5.8554,0;-3.7977,6.8746,0;2.5998,-1.5032,0;-5.5187,8.8841,0;-2.0768,4.865,0;2.6052,1.5109,0;.5196,4.2068,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;-6.393,7.389,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-3.2929,7.7378,0;-1.2025,6.3601,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;-3.8709,5.7589,0;-4.7342,6.2637,0;-4.5549,5.5797,0;-4.4086,7.811,0;-4.9134,6.9477,0;-3.1869,5.9381,0;-2.6821,6.8014,0;-.5916,5.4237,0;-.0868,6.287,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;-6.8246,7.6414,0;3.8058,2.4633,0;4.0179,5.2256,0;2.5992,6.7947,0;-3.5405,8.1722,0;

Duplicates ChEBI186024_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186024_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186024_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186024_s0.sdf

Formula	C₂₇H₂₈O₁₄
MW	576.51
InChIKey	FUKCNWJCRSRWIJ-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.23
logP	0.2584
PSA	244.65
MR	138.545
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.04838
PM7_Total_Energy_ev	-7829.3293
PM7_Electronic_Energy_ev	-81469.46893
PM7_Dipole_Debye	3.6744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	445.75
PM7_COSMO_Volue_cubic_ang	637.4
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.2169595596755505
OPENEYE_Name	(3~{S})-5-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O
Canonical_SMILES	O=C(C[C@](CC(=O)O)(O)C)OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)/t17-,22+,23+,24-,26+,27-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,13,24,25,26,6,10,11,12,15,14,22,16,17,7,8,21,20,19,9,18,27,33,34,35,28,29,36,30,39,38,37,40,41,31,32/E:(2,3)(4,5)(32,33)/F:23,1,2,3,4,5,13,24,25,26,6,10,11,12,15,14,22,16,17,7,8,21,20,19,9,18,27,33,34,35,28,36,29,30,39,38,37,40,41,31,32/E:(2,3)(4,5)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;;;s8;s18;s19;s20;s21;;s16;s17;s22;s23s24s25;d15;d16;d17;s9s14;s18s22;s10;s11;s12;s16;s19;s20;s21;s27;s17s26;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s33;s34;s35;s36;s37;s38;s39;s40;/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;-5.5242,7.8842,0;-2.0713,5.865,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;-4.3025,6.0113,0;-4.661,7.3794,0;-2.9345,6.3698,0;-.3392,5.8554,0;-3.7977,6.8746,0;2.5998,-1.5032,0;-5.5187,8.8841,0;-2.0768,4.865,0;2.6052,1.5109,0;.5196,4.2068,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;-6.393,7.389,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-3.2929,7.7378,0;-1.2025,6.3601,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;-3.8709,5.7589,0;-4.7342,6.2637,0;-4.5549,5.5797,0;-4.4086,7.811,0;-4.9134,6.9477,0;-3.1869,5.9381,0;-2.6821,6.8014,0;-.5916,5.4237,0;-.0868,6.287,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;-6.8246,7.6414,0;3.8058,2.4633,0;4.0179,5.2256,0;2.5992,6.7947,0;-3.5405,8.1722,0;
Duplicates	ChEBI186024_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186024_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186024_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186024_s0.sdf