CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192890_s0 (106392)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey AZGSCHIQUAKTNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.1731

PSA 75.99

MR 92.4893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.22066

PM7_Total_Energy_ev -4203.18791

PM7_Electronic_Energy_ev -32455.2997

PM7_Dipole_Debye 5.75607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 345.19

PM7_COSMO_Volue_cubic_ang 395.85

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.591072760345612

OPENEYE_Name (2~{S},9~{S})-9-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-f]chromen-4-one

SMILES c1cc2c(c3c1C(=O)CC(O3)c4ccc(cc4)O)CC(C(O2)(C)C)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1C[C@H](O)C(Oc1cc2)(C)C

InChI 1/C20H20O5/c1-20(2)18(23)9-14-16(25-20)8-7-13-15(22)10-17(24-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3

InChI_3D 1S/C20H20O5/c1-20(2)18(23)9-14-16(25-20)8-7-13-15(22)10-17(24-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18-/m0/s1

AuxInfo 1/0/N:19,20,2,3,5,6,1,4,14,15,8,12,7,9,13,10,16,17,11,18,24,21,25,22,23/E:(1,2)(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;s9;s13;s8s15;s14;s17;s18;s18;d13;s11s16;s10s18;s12;s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;/rC:2.0203,1.7335,0;1.6033,-2.2055,0;-.1074,-2.4949,0;3.0288,1.7326,0;1.771,-3.1966,0;.0603,-3.4861,0;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;.5098,.866,0;3.5212,-.8973,0;;.4981,-.8737,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1672,-4.8279,0;4.221,-2.6249,0;1.7717,2.1673,0;1.9881,-1.8862,0;-.5758,-2.32,0;3.2806,2.1646,0;2.2402,-3.3695,0;-.3259,-3.8037,0;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;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.6358,-5.0021,0;4.6025,-2.948,0;

Duplicates ChEBI192890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192890_s0.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	AZGSCHIQUAKTNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.1731
PSA	75.99
MR	92.4893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.22066
PM7_Total_Energy_ev	-4203.18791
PM7_Electronic_Energy_ev	-32455.2997
PM7_Dipole_Debye	5.75607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	345.19
PM7_COSMO_Volue_cubic_ang	395.85
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.591072760345612
OPENEYE_Name	(2~{S},9~{S})-9-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-f]chromen-4-one
SMILES	c1cc2c(c3c1C(=O)CC(O3)c4ccc(cc4)O)CC(C(O2)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1C[C@H](O)C(Oc1cc2)(C)C
InChI	1/C20H20O5/c1-20(2)18(23)9-14-16(25-20)8-7-13-15(22)10-17(24-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-20(2)18(23)9-14-16(25-20)8-7-13-15(22)10-17(24-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18-/m0/s1
AuxInfo	1/0/N:19,20,2,3,5,6,1,4,14,15,8,12,7,9,13,10,16,17,11,18,24,21,25,22,23/E:(1,2)(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;s9;s13;s8s15;s14;s17;s18;s18;d13;s11s16;s10s18;s12;s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;/rC:2.0203,1.7335,0;1.6033,-2.2055,0;-.1074,-2.4949,0;3.0288,1.7326,0;1.771,-3.1966,0;.0603,-3.4861,0;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;.5098,.866,0;3.5212,-.8973,0;;.4981,-.8737,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1672,-4.8279,0;4.221,-2.6249,0;1.7717,2.1673,0;1.9881,-1.8862,0;-.5758,-2.32,0;3.2806,2.1646,0;2.2402,-3.3695,0;-.3259,-3.8037,0;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;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.6358,-5.0021,0;4.6025,-2.948,0;
Duplicates	ChEBI192890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192890_s0.sdf