CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187698 (102105)

Formula C₂₂H₂₀O₅

MW 364.4

InChIKey SLFBWUSMSGUNQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.6614

PSA 57.9

MR 105.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.95137

PM7_Total_Energy_ev -4447.10319

PM7_Electronic_Energy_ev -34488.57895

PM7_Dipole_Debye 3.95685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 376.55

PM7_COSMO_Volue_cubic_ang 424.41

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.807487623762376

OPENEYE_Name 5-methoxy-8-(4-methoxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc4c(c3OC)C=CC(O4)(C)C)OC

Canonical_SMILES COc1c2C=CC(Oc2cc2c1c(=O)cc(o2)c1ccc(cc1)OC)(C)C

InChI 1/C22H20O5/c1-22(2)10-9-15-18(27-22)12-19-20(21(15)25-4)16(23)11-17(26-19)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3

InChI_3D 1S/C22H20O5/c1-22(2)10-9-15-18(27-22)12-19-20(21(15)25-4)16(23)11-17(26-19)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,13,15,14,5,6,11,7,17,16,9,10,8,12,18,23,26,27,24,25/E:(1,2)(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s5d8;s3d4;d7s8;s7;;d13;s6d14;s8s14;s15;s18;s18;;;d17;s10s16;s9s18;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.861,-2.5069,0;-1.7306,-1.0055,0;-1.7308,-3.0107,0;-2.6004,-1.5094,0;2.6038,-1.5045,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6049,-2.5145,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.4688,-4.0157,0;1.7292,2.7544,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4703,-3.0157,0;2.5965,2.2567,0;-.4273,-2.7556,0;-1.7306,-.5055,0;-1.7286,-3.5107,0;-3.0331,-1.2587,0;2.6033,-2.0045,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-2.9688,-4.015,0;-3.9688,-4.0164,0;-3.4681,-4.5157,0;1.978,3.1881,0;1.4803,2.3207,0;1.2955,3.0032,0;

Duplicates ChEBI187698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187698.sdf

Formula	C₂₂H₂₀O₅
MW	364.4
InChIKey	SLFBWUSMSGUNQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.6614
PSA	57.9
MR	105.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.95137
PM7_Total_Energy_ev	-4447.10319
PM7_Electronic_Energy_ev	-34488.57895
PM7_Dipole_Debye	3.95685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	376.55
PM7_COSMO_Volue_cubic_ang	424.41
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.807487623762376
OPENEYE_Name	5-methoxy-8-(4-methoxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc4c(c3OC)C=CC(O4)(C)C)OC
Canonical_SMILES	COc1c2C=CC(Oc2cc2c1c(=O)cc(o2)c1ccc(cc1)OC)(C)C
InChI	1/C22H20O5/c1-22(2)10-9-15-18(27-22)12-19-20(21(15)25-4)16(23)11-17(26-19)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3
InChI_3D	1S/C22H20O5/c1-22(2)10-9-15-18(27-22)12-19-20(21(15)25-4)16(23)11-17(26-19)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,13,15,14,5,6,11,7,17,16,9,10,8,12,18,23,26,27,24,25/E:(1,2)(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s5d8;s3d4;d7s8;s7;;d13;s6d14;s8s14;s15;s18;s18;;;d17;s10s16;s9s18;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.861,-2.5069,0;-1.7306,-1.0055,0;-1.7308,-3.0107,0;-2.6004,-1.5094,0;2.6038,-1.5045,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6049,-2.5145,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.4688,-4.0157,0;1.7292,2.7544,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4703,-3.0157,0;2.5965,2.2567,0;-.4273,-2.7556,0;-1.7306,-.5055,0;-1.7286,-3.5107,0;-3.0331,-1.2587,0;2.6033,-2.0045,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-2.9688,-4.015,0;-3.9688,-4.0164,0;-3.4681,-4.5157,0;1.978,3.1881,0;1.4803,2.3207,0;1.2955,3.0032,0;
Duplicates	ChEBI187698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187698.sdf