CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189231 (103480)

Formula C₂₁H₁₈O₆

MW 366.37

InChIKey RYSJCVDFCLGDMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.0694

PSA 100.13

MR 103.076

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.34951

PM7_Total_Energy_ev -4593.64489

PM7_Electronic_Energy_ev -35328.77021

PM7_Dipole_Debye 4.40852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 362.59

PM7_COSMO_Volue_cubic_ang 413.05

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.1759898300720906

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethyl-pyrano[2,3-h]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c4c(c(c3O)C)OC(C=C4)(C)C)O)O

Canonical_SMILES Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI 1/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3

InChI_3D 1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,13,15,3,14,7,4,5,10,11,17,16,6,12,9,8,18,25,26,22,27,23,24/E:(2,3)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;s2;s3d10;d6s7;s5;;d13;s4d14;s6s14;s15;s7;s18;s18;d17;s8s16;s9s18;s10;s11;s12;s1;s2;s3;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;s27;/rC:.4855,-2.6065,0;-.0164,-3.4714,0;-1.0127,-1.7313,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-1.0216,-3.4663,0;-1.5249,-2.5962,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;5.0414,-.0275,0;3.5324,2.5965,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5234,-4.3312,0;-2.5248,-2.5911,0;1.5231,2.6011,0;.9855,-2.609,0;.232,-3.9053,0;-1.2593,-1.2963,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;3.1005,2.8483,0;3.9644,2.3447,0;3.7843,3.0285,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.2744,-4.7648,0;-2.777,-3.0229,0;1.0231,2.6027,0;

Duplicates ChEBI189231

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189231.sdf

Formula	C₂₁H₁₈O₆
MW	366.37
InChIKey	RYSJCVDFCLGDMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.0694
PSA	100.13
MR	103.076
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.34951
PM7_Total_Energy_ev	-4593.64489
PM7_Electronic_Energy_ev	-35328.77021
PM7_Dipole_Debye	4.40852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	362.59
PM7_COSMO_Volue_cubic_ang	413.05
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.1759898300720906
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethyl-pyrano[2,3-h]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c4c(c(c3O)C)OC(C=C4)(C)C)O)O
Canonical_SMILES	Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
InChI	1/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3
InChI_3D	1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,13,15,3,14,7,4,5,10,11,17,16,6,12,9,8,18,25,26,22,27,23,24/E:(2,3)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;s2;s3d10;d6s7;s5;;d13;s4d14;s6s14;s15;s7;s18;s18;d17;s8s16;s9s18;s10;s11;s12;s1;s2;s3;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;s27;/rC:.4855,-2.6065,0;-.0164,-3.4714,0;-1.0127,-1.7313,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-1.0216,-3.4663,0;-1.5249,-2.5962,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;5.0414,-.0275,0;3.5324,2.5965,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5234,-4.3312,0;-2.5248,-2.5911,0;1.5231,2.6011,0;.9855,-2.609,0;.232,-3.9053,0;-1.2593,-1.2963,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;3.1005,2.8483,0;3.9644,2.3447,0;3.7843,3.0285,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.2744,-4.7648,0;-2.777,-3.0229,0;1.0231,2.6027,0;
Duplicates	ChEBI189231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189231.sdf