CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8920 (4011)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey AWMHMGFGCLBSAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.9018

PSA 65.74

MR 100.789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.19121

PM7_Total_Energy_ev -4379.49324

PM7_Electronic_Energy_ev -34640.7161

PM7_Dipole_Debye 5.53299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 372.12

PM7_COSMO_Volue_cubic_ang 439.15

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.964510510877536

OPENEYE_Name [1-[(2~{S})-6-(1,1-dimethylallyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]-1-methyl-ethyl] acetate

SMILES c1c2c(cc3c1CC(O3)C(C)(C)OC(=O)C)oc(=O)c(c2)C(C=C)(C)C

Canonical_SMILES C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C

InChI 1/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

InChI_3D 1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1

AuxInfo 1/0/N:10,15,16,17,18,19,11,1,7,13,2,12,3,4,8,6,5,14,9,20,21,23,22,25,24,26/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;;s4;s13;s12;;;;;s8s11s16s17;s14s18s19;d9;d12;s5s9;s6s14;s12s21;s1;s2;s7;s10;s10;s11;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;7.4235,.6056,0;4.4354,-.3289,0;5.0324,.4839,0;8.0888,-.1409,0;-2.0156,.0011,0;-1.0243,-1.7359,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;7.7373,1.5551,0;.8737,1.5068,0;4.4438,1.3027,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;8.4621,.1917,0;7.7155,-.4736,0;8.4215,-.5142,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;

Duplicates ChEBI8920

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8920.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	AWMHMGFGCLBSAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.9018
PSA	65.74
MR	100.789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.19121
PM7_Total_Energy_ev	-4379.49324
PM7_Electronic_Energy_ev	-34640.7161
PM7_Dipole_Debye	5.53299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	372.12
PM7_COSMO_Volue_cubic_ang	439.15
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.964510510877536
OPENEYE_Name	[1-[(2~{S})-6-(1,1-dimethylallyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]-1-methyl-ethyl] acetate
SMILES	c1c2c(cc3c1CC(O3)C(C)(C)OC(=O)C)oc(=O)c(c2)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C
InChI	1/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3
InChI_3D	1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
AuxInfo	1/0/N:10,15,16,17,18,19,11,1,7,13,2,12,3,4,8,6,5,14,9,20,21,23,22,25,24,26/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;;s4;s13;s12;;;;;s8s11s16s17;s14s18s19;d9;d12;s5s9;s6s14;s12s21;s1;s2;s7;s10;s10;s11;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;7.4235,.6056,0;4.4354,-.3289,0;5.0324,.4839,0;8.0888,-.1409,0;-2.0156,.0011,0;-1.0243,-1.7359,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;7.7373,1.5551,0;.8737,1.5068,0;4.4438,1.3027,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;8.4621,.1917,0;7.7155,-.4736,0;8.4215,-.5142,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;
Duplicates	ChEBI8920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8920.sdf