CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183022_s0 (97907)

Formula C₂₈H₃₂O₁₄

MW 592.55

InChIKey UAGXUOZTLLGXAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.26

logP -0.3698

PSA 228.97

MR 142.899

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.49785

PM7_Total_Energy_ev -8004.53176

PM7_Electronic_Energy_ev -77676.07107

PM7_Dipole_Debye 10.51735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 525.81

PM7_COSMO_Volue_cubic_ang 649.12

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.386892048192771

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4CC(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(ccc2OC)c2cc(=O)c3c(o2)cc(c(c3O)[C@H]2C[C@@H](O)[C@H]([C@H](O2)C)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H32O14/c1-10-23(33)14(32)8-18(39-10)21-13(31)7-19-22(25(21)35)12(30)6-16(40-19)11-3-4-15(38-2)17(5-11)41-28-27(37)26(36)24(34)20(9-29)42-28/h3-7,10,14,18,20,23-24,26-29,31-37H,8-9H2,1-2H3

InChI_3D 1S/C28H32O14/c1-10-23(33)14(32)8-18(39-10)21-13(31)7-19-22(25(21)35)12(30)6-16(40-19)11-3-4-15(38-2)17(5-11)41-28-27(37)26(36)24(34)20(9-29)42-28/h3-7,10,14,18,20,23-24,26-29,31-37H,8-9H2,1-2H3/t10-,14-,18-,20+,23+,24-,26+,27+,28-/m1/s1

AuxInfo 1/0/N:26,27,1,2,3,13,4,16,28,23,5,15,11,18,9,14,10,17,8,24,7,6,20,21,12,19,22,25,40,29,33,35,37,38,34,36,39,42,31,30,41,32/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7s16;s16;;s18;s19;s19;s20;s21;s22;s23;;s24;d15;s8s14;s17s23;s24s25;s11;s12;s18;s19;s20;s21;s22;s28;s10s25;s9s27;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.2165,-1.2691,0;-.8653,-.5013,0;-.5581,-2.209,0;7.2462,-1.7163,0;-1.5418,-2.3888,0;8.2324,-1.5503,0;6.6049,-.949,0;-2.1906,-1.621,0;8.5807,-.6074,0;6.9532,-.0061,0;-3.0603,-1.1274,0;6.9464,4.0016,0;9.7173,.7233,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8556,-.6733,0;7.9429,.1695,0;-.8675,1.5031,0;.8671,-2.2478,0;-.5504,-3.9589,0;5.7273,-2.5855,0;-3.0535,-3.2705,0;8.2206,-3.3002,0;5.7408,-.4457,0;10.3668,1.4837,0;6.9541,.9939,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;.2168,-1.5184,0;.1039,-.8853,0;-1.0361,-.0313,0;-.0655,-2.2946,0;7.4145,-2.1871,0;-1.3683,-2.8578,0;8.7243,-1.6399,0;6.2824,-1.3311,0;-2.5099,-2.0058,0;9.012,-.8603,0;6.4611,.0821,0;-2.8134,-.6926,0;-3.3071,-1.5622,0;-3.4951,-.8806,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;10.0975,.3986,0;9.3371,1.0481,0;-1.2998,1.2518,0;1.3,-2.498,0;-.1163,-4.2071,0;5.7254,-3.0855,0;-3.0513,-3.7705,0;8.6519,-3.5531,0;5.3068,-.694,0;10.8584,1.3926,0;

Duplicates ChEBI183022_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183022_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183022_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183022_s0.sdf

Formula	C₂₈H₃₂O₁₄
MW	592.55
InChIKey	UAGXUOZTLLGXAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.26
logP	-0.3698
PSA	228.97
MR	142.899
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.49785
PM7_Total_Energy_ev	-8004.53176
PM7_Electronic_Energy_ev	-77676.07107
PM7_Dipole_Debye	10.51735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	525.81
PM7_COSMO_Volue_cubic_ang	649.12
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.386892048192771
OPENEYE_Name	6-[(2~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-5,7-dihydroxy-2-[4-methoxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4CC(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(ccc2OC)c2cc(=O)c3c(o2)cc(c(c3O)[C@H]2C[C@@H](O)[C@H]([C@H](O2)C)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H32O14/c1-10-23(33)14(32)8-18(39-10)21-13(31)7-19-22(25(21)35)12(30)6-16(40-19)11-3-4-15(38-2)17(5-11)41-28-27(37)26(36)24(34)20(9-29)42-28/h3-7,10,14,18,20,23-24,26-29,31-37H,8-9H2,1-2H3
InChI_3D	1S/C28H32O14/c1-10-23(33)14(32)8-18(39-10)21-13(31)7-19-22(25(21)35)12(30)6-16(40-19)11-3-4-15(38-2)17(5-11)41-28-27(37)26(36)24(34)20(9-29)42-28/h3-7,10,14,18,20,23-24,26-29,31-37H,8-9H2,1-2H3/t10-,14-,18-,20+,23+,24-,26+,27+,28-/m1/s1
AuxInfo	1/0/N:26,27,1,2,3,13,4,16,28,23,5,15,11,18,9,14,10,17,8,24,7,6,20,21,12,19,22,25,40,29,33,35,37,38,34,36,39,42,31,30,41,32/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7s16;s16;;s18;s19;s19;s20;s21;s22;s23;;s24;d15;s8s14;s17s23;s24s25;s11;s12;s18;s19;s20;s21;s22;s28;s10s25;s9s27;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.2165,-1.2691,0;-.8653,-.5013,0;-.5581,-2.209,0;7.2462,-1.7163,0;-1.5418,-2.3888,0;8.2324,-1.5503,0;6.6049,-.949,0;-2.1906,-1.621,0;8.5807,-.6074,0;6.9532,-.0061,0;-3.0603,-1.1274,0;6.9464,4.0016,0;9.7173,.7233,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8556,-.6733,0;7.9429,.1695,0;-.8675,1.5031,0;.8671,-2.2478,0;-.5504,-3.9589,0;5.7273,-2.5855,0;-3.0535,-3.2705,0;8.2206,-3.3002,0;5.7408,-.4457,0;10.3668,1.4837,0;6.9541,.9939,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;.2168,-1.5184,0;.1039,-.8853,0;-1.0361,-.0313,0;-.0655,-2.2946,0;7.4145,-2.1871,0;-1.3683,-2.8578,0;8.7243,-1.6399,0;6.2824,-1.3311,0;-2.5099,-2.0058,0;9.012,-.8603,0;6.4611,.0821,0;-2.8134,-.6926,0;-3.3071,-1.5622,0;-3.4951,-.8806,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;10.0975,.3986,0;9.3371,1.0481,0;-1.2998,1.2518,0;1.3,-2.498,0;-.1163,-4.2071,0;5.7254,-3.0855,0;-3.0513,-3.7705,0;8.6519,-3.5531,0;5.3068,-.694,0;10.8584,1.3926,0;
Duplicates	ChEBI183022_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183022_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183022_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183022_s0.sdf