CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186779_s0 (101267)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey ASCNCUCRYYUACO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.8787

PSA 96.22

MR 94.5123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.9228

PM7_Total_Energy_ev -4498.76652

PM7_Electronic_Energy_ev -35102.30621

PM7_Dipole_Debye 6.28425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 351.78

PM7_COSMO_Volue_cubic_ang 403.79

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.690490669689571

OPENEYE_Name (2~{R},9~{S})-5,9-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c4c(cc3O)OC(C(C4)O)(C)C)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c1C[C@H](O)C(Oc1cc2O)(C)C

InChI 1/C20H20O6/c1-20(2)17(24)7-12-16(26-20)9-14(23)18-13(22)8-15(25-19(12)18)10-3-5-11(21)6-4-10/h3-6,9,15,17,21,23-24H,7-8H2,1-2H3

InChI_3D 1S/C20H20O6/c1-20(2)17(24)7-12-16(26-20)9-14(23)18-13(22)8-15(25-19(12)18)10-3-5-11(21)6-4-10/h3-6,9,15,17,21,23-24H,7-8H2,1-2H3/t15-,17+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,14,15,5,7,11,8,13,12,16,9,17,6,10,18,24,21,25,26,22,23/E:(1,2)(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;s6;s8;s13;s7s15;s14;s17;s18;s18;d13;s10s16;s9s18;s11;s12;s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:1.6033,-2.2055,0;-.1074,-2.4949,0;1.771,-3.1966,0;.0603,-3.4861,0;3.0288,1.7326,0;1.5098,.8605,0;.6649,-1.8597,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;1.0004,-3.8419,0;2.0203,1.7335,0;.5098,.866,0;3.5212,-.8973,0;;.4981,-.8737,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1672,-4.8279,0;1.5231,2.6011,0;4.221,-2.6249,0;1.9881,-1.8862,0;-.5758,-2.32,0;2.2402,-3.3695,0;-.3259,-3.8037,0;3.2806,2.1646,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-.3851,-.3189,0;-.3806,.3242,0;.0272,-1.0418,0;5.002,-1.0756,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.6358,-5.0021,0;1.0231,2.6027,0;4.6025,-2.9481,0;

Duplicates ChEBI186779_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186779_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186779_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186779_s0.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	ASCNCUCRYYUACO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.8787
PSA	96.22
MR	94.5123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.9228
PM7_Total_Energy_ev	-4498.76652
PM7_Electronic_Energy_ev	-35102.30621
PM7_Dipole_Debye	6.28425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	351.78
PM7_COSMO_Volue_cubic_ang	403.79
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.690490669689571
OPENEYE_Name	(2~{R},9~{S})-5,9-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c4c(cc3O)OC(C(C4)O)(C)C)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c1C[C@H](O)C(Oc1cc2O)(C)C
InChI	1/C20H20O6/c1-20(2)17(24)7-12-16(26-20)9-14(23)18-13(22)8-15(25-19(12)18)10-3-5-11(21)6-4-10/h3-6,9,15,17,21,23-24H,7-8H2,1-2H3
InChI_3D	1S/C20H20O6/c1-20(2)17(24)7-12-16(26-20)9-14(23)18-13(22)8-15(25-19(12)18)10-3-5-11(21)6-4-10/h3-6,9,15,17,21,23-24H,7-8H2,1-2H3/t15-,17+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,14,15,5,7,11,8,13,12,16,9,17,6,10,18,24,21,25,26,22,23/E:(1,2)(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;s6;s8;s13;s7s15;s14;s17;s18;s18;d13;s10s16;s9s18;s11;s12;s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:1.6033,-2.2055,0;-.1074,-2.4949,0;1.771,-3.1966,0;.0603,-3.4861,0;3.0288,1.7326,0;1.5098,.8605,0;.6649,-1.8597,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;1.0004,-3.8419,0;2.0203,1.7335,0;.5098,.866,0;3.5212,-.8973,0;;.4981,-.8737,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1672,-4.8279,0;1.5231,2.6011,0;4.221,-2.6249,0;1.9881,-1.8862,0;-.5758,-2.32,0;2.2402,-3.3695,0;-.3259,-3.8037,0;3.2806,2.1646,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-.3851,-.3189,0;-.3806,.3242,0;.0272,-1.0418,0;5.002,-1.0756,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.6358,-5.0021,0;1.0231,2.6027,0;4.6025,-2.9481,0;
Duplicates	ChEBI186779_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186779_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186779_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186779_s0.sdf