CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8637 (3883)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey GTKAFJOQXBXVJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.9782

PSA 59.67

MR 96.4528

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.70295

PM7_Total_Energy_ev -3934.0003

PM7_Electronic_Energy_ev -31161.06651

PM7_Dipole_Debye 4.15672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 346.74

PM7_COSMO_Volue_cubic_ang 407.33

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.6787152727272727

OPENEYE_Name 8-(hydroxymethyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

SMILES c1c2c(c(c3c1c(=O)cc(o3)CO)CC=C(C)C)OC(C=C2)(C)C

Canonical_SMILES OCc1cc(=O)c2c(o1)c(CC=C(C)C)c1c(c2)C=CC(O1)(C)C

InChI 1/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3

InChI_3D 1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,12,19,7,9,1,8,20,13,2,11,4,3,10,5,6,14,24,21,22,23/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;;d7;s3s8;d8;;d12;s9;s13;s13;s14;s14;s4s12;s11;d10;s6s11;s5s14;s20;s1;s7;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.6012,.5067,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;4.3415,.5093,0;;5.2154,.0028,0;.8679,.5078,0;0,-1.0056,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;1.7344,-5.0037,0;.8698,-3.5029,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;-.8653,-1.5068,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-1.7306,-2.0081,0;2.5999,1.0067,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;3.0347,-3.7549,0;2.2344,-5.0042,0;1.2344,-5.0032,0;1.734,-5.5037,0;.6194,-3.9356,0;.4371,-3.2524,0;1.1203,-3.0701,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;-.6147,-1.9395,0;-1.1159,-1.0742,0;-1.7299,-2.5081,0;

Duplicates ChEBI8637

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8637.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	GTKAFJOQXBXVJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.9782
PSA	59.67
MR	96.4528
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.70295
PM7_Total_Energy_ev	-3934.0003
PM7_Electronic_Energy_ev	-31161.06651
PM7_Dipole_Debye	4.15672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	346.74
PM7_COSMO_Volue_cubic_ang	407.33
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.6787152727272727
OPENEYE_Name	8-(hydroxymethyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILES	c1c2c(c(c3c1c(=O)cc(o3)CO)CC=C(C)C)OC(C=C2)(C)C
Canonical_SMILES	OCc1cc(=O)c2c(o1)c(CC=C(C)C)c1c(c2)C=CC(O1)(C)C
InChI	1/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3
InChI_3D	1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,12,19,7,9,1,8,20,13,2,11,4,3,10,5,6,14,24,21,22,23/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;;d7;s3s8;d8;;d12;s9;s13;s13;s14;s14;s4s12;s11;d10;s6s11;s5s14;s20;s1;s7;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.6012,.5067,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;4.3415,.5093,0;;5.2154,.0028,0;.8679,.5078,0;0,-1.0056,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;1.7344,-5.0037,0;.8698,-3.5029,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;-.8653,-1.5068,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-1.7306,-2.0081,0;2.5999,1.0067,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;3.0347,-3.7549,0;2.2344,-5.0042,0;1.2344,-5.0032,0;1.734,-5.5037,0;.6194,-3.9356,0;.4371,-3.2524,0;1.1203,-3.0701,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;-.6147,-1.9395,0;-1.1159,-1.0742,0;-1.7299,-2.5081,0;
Duplicates	ChEBI8637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8637.sdf