CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183818_s0 (98590)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey LUCQSVLCPJUJRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.0106

PSA 145.91

MR 102.531

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.49696

PM7_Total_Energy_ev -5533.79695

PM7_Electronic_Energy_ev -44383.24463

PM7_Dipole_Debye 5.8925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 400.93

PM7_COSMO_Volue_cubic_ang 459.23

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.9029023424142255

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

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O2)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(cc1)O

InChI 1/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3

InChI_3D 1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3/t9-,15-,18+,19+,20+,21+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,6,5,14,19,8,10,11,12,13,15,9,7,17,16,18,20,25,26,22,28,27,29,24,30,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s10;s12;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;4.8591,4.7683,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;4.5388,5.1521,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI183818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183818_s0.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	LUCQSVLCPJUJRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.0106
PSA	145.91
MR	102.531
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.49696
PM7_Total_Energy_ev	-5533.79695
PM7_Electronic_Energy_ev	-44383.24463
PM7_Dipole_Debye	5.8925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	400.93
PM7_COSMO_Volue_cubic_ang	459.23
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.9029023424142255
OPENEYE_Name	(2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O2)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(cc1)O
InChI	1/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3
InChI_3D	1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3/t9-,15-,18+,19+,20+,21+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,6,5,14,19,8,10,11,12,13,15,9,7,17,16,18,20,25,26,22,28,27,29,24,30,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s10;s12;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;4.8591,4.7683,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;4.5388,5.1521,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI183818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183818_s0.sdf