CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191696_s0 (105464)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey CNNUKFIXGVQJSF-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 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.9251

PSA 134.91

MR 102.193

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.21118

PM7_Total_Energy_ev -5533.40265

PM7_Electronic_Energy_ev -43241.7252

PM7_Dipole_Debye 1.94649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 405.05

PM7_COSMO_Volue_cubic_ang 456.03

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.7931433156007865

OPENEYE_Name (2~{R})-5-hydroxy-2-(4-methoxyphenyl)-7-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(CO4)O)O)O)O2)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3/t15-,16-,19-,20+,21-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,6,5,14,15,8,10,11,12,13,17,16,9,7,18,19,20,25,22,26,27,28,30,24,29,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;;s8s14;s15;s17;s18;s19;;d13;s9s16;s15s20;s12;s17;s18;s19;s11s20;s10s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;/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;-3.0688,2.1065,0;3.4774,1.0034,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;4.2184,5.536,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8675,-1.4978,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;4.8591,4.7683,0;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;-3.504,2.3526,0;-2.9029,2.5782,0;3.9696,.9156,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;1.3004,-1.748,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI191696_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191696_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191696_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191696_s0.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	CNNUKFIXGVQJSF-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	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.9251
PSA	134.91
MR	102.193
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.21118
PM7_Total_Energy_ev	-5533.40265
PM7_Electronic_Energy_ev	-43241.7252
PM7_Dipole_Debye	1.94649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	405.05
PM7_COSMO_Volue_cubic_ang	456.03
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.7931433156007865
OPENEYE_Name	(2~{R})-5-hydroxy-2-(4-methoxyphenyl)-7-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(CO4)O)O)O)O2)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3
InChI_3D	1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3/t15-,16-,19-,20+,21-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,6,5,14,15,8,10,11,12,13,17,16,9,7,18,19,20,25,22,26,27,28,30,24,29,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;;s8s14;s15;s17;s18;s19;;d13;s9s16;s15s20;s12;s17;s18;s19;s11s20;s10s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;/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;-3.0688,2.1065,0;3.4774,1.0034,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;4.2184,5.536,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8675,-1.4978,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;4.8591,4.7683,0;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;-3.504,2.3526,0;-2.9029,2.5782,0;3.9696,.9156,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;1.3004,-1.748,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI191696_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191696_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191696_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191696_s0.sdf