CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186046_s0 (100612)

Formula C₂₂H₂₂O₉

MW 430.41

InChIKey QHCYSTGSLGXKMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

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 0.64

logP 1.2287

PSA 145.91

MR 107.815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.82399

PM7_Total_Energy_ev -5655.61968

PM7_Electronic_Energy_ev -47305.09485

PM7_Dipole_Debye 4.76837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 406.75

PM7_COSMO_Volue_cubic_ang 471.16

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.476092255125285

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

SMILES c1cc(ccc1C=C2C(=O)c3c(c(c(cc3OC4C(C(C(C(O4)C)O)O)O)O)C)O2)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1cc(O)c(c2c1C(=O)/C(=Cc1ccc(cc1)O)/O2)C

InChI 1/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3

InChI_3D 1S/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3/b15-7+/t10-,17+,19+,20+,22+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,15,5,8,19,7,10,12,11,14,6,17,13,16,18,9,20,26,27,29,23,28,30,25,24,31/E:(3,4)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;s13;s7w14;;s16;s16;s17;s18;s8;s19;d13;s9s14;s19s20;s10;s12;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:5.7858,1.3656,0;4.2832,2.233,0;6.2883,2.2361,0;4.7857,3.1035,0;;1.736,-.0012,0;4.7857,1.3684,0;.868,1.5138,0;1.736,1.0058,0;5.7908,3.1095,0;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;-1.6276,-3.3464,0;-1.9756,-2.4089,0;-.6427,-3.5196,0;-1.3321,-1.6367,0;.0008,-2.7473,0;.868,2.5138,0;-2.8523,-.7698,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.3406,-1.802,0;6.2908,3.9756,0;-.8675,1.5032,0;-1.6233,-5.0964,0;-3.4864,-3.292,0;.875,-4.3909,0;.8671,-2.2478,0;6.0352,.9322,0;3.7832,2.2322,0;6.7883,2.2347,0;4.5344,3.5358,0;-.4327,-.2506,0;4.5358,.0694,0;-2.1196,-3.4354,0;-2.2986,-2.0273,0;-.813,-3.9897,0;-1.1645,-1.1656,0;.3228,-3.1299,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;-3.1,-1.2042,0;-2.6046,-.3355,0;-3.2867,-.5222,0;6.7908,3.9756,0;-.869,2.0032,0;-2.0557,-5.3475,0;-3.9208,-3.0443,0;.8762,-4.8909,0;

Duplicates ChEBI186046_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186046_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186046_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186046_s0.sdf

Formula	C₂₂H₂₂O₉
MW	430.41
InChIKey	QHCYSTGSLGXKMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
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	0.64
logP	1.2287
PSA	145.91
MR	107.815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.82399
PM7_Total_Energy_ev	-5655.61968
PM7_Electronic_Energy_ev	-47305.09485
PM7_Dipole_Debye	4.76837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	406.75
PM7_COSMO_Volue_cubic_ang	471.16
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.476092255125285
OPENEYE_Name	(2~{E})-6-hydroxy-2-[(4-hydroxyphenyl)methylene]-7-methyl-4-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzofuran-3-one
SMILES	c1cc(ccc1C=C2C(=O)c3c(c(c(cc3OC4C(C(C(C(O4)C)O)O)O)O)C)O2)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1cc(O)c(c2c1C(=O)/C(=Cc1ccc(cc1)O)/O2)C
InChI	1/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3
InChI_3D	1S/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3/b15-7+/t10-,17+,19+,20+,22+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,15,5,8,19,7,10,12,11,14,6,17,13,16,18,9,20,26,27,29,23,28,30,25,24,31/E:(3,4)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;s13;s7w14;;s16;s16;s17;s18;s8;s19;d13;s9s14;s19s20;s10;s12;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:5.7858,1.3656,0;4.2832,2.233,0;6.2883,2.2361,0;4.7857,3.1035,0;;1.736,-.0012,0;4.7857,1.3684,0;.868,1.5138,0;1.736,1.0058,0;5.7908,3.1095,0;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;-1.6276,-3.3464,0;-1.9756,-2.4089,0;-.6427,-3.5196,0;-1.3321,-1.6367,0;.0008,-2.7473,0;.868,2.5138,0;-2.8523,-.7698,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.3406,-1.802,0;6.2908,3.9756,0;-.8675,1.5032,0;-1.6233,-5.0964,0;-3.4864,-3.292,0;.875,-4.3909,0;.8671,-2.2478,0;6.0352,.9322,0;3.7832,2.2322,0;6.7883,2.2347,0;4.5344,3.5358,0;-.4327,-.2506,0;4.5358,.0694,0;-2.1196,-3.4354,0;-2.2986,-2.0273,0;-.813,-3.9897,0;-1.1645,-1.1656,0;.3228,-3.1299,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;-3.1,-1.2042,0;-2.6046,-.3355,0;-3.2867,-.5222,0;6.7908,3.9756,0;-.869,2.0032,0;-2.0557,-5.3475,0;-3.9208,-3.0443,0;.8762,-4.8909,0;
Duplicates	ChEBI186046_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186046_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186046_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186046_s0.sdf