CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6450 (2841)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey YCXXSERNLQPDHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

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 3.05

logP 3.3845

PSA 65.74

MR 91.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.7731

PM7_Total_Energy_ev -4079.91091

PM7_Electronic_Energy_ev -30526.63113

PM7_Dipole_Debye 4.19165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 346.2

PM7_COSMO_Volue_cubic_ang 385.23

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 3.127860747210092

OPENEYE_Name [1-methyl-1-[(8~{S})-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] 3-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)CC(O2)C(C)(C)OC(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)C

InChI 1/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3

InChI_3D 1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1

AuxInfo 1/0/N:15,16,17,18,1,7,2,8,10,13,11,3,4,5,14,9,12,6,19,20,21,23,22,24/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;s4;s13;s11;s11;;;s14s17s18;d9;d12;s6s9;s5s14;s12s19;s1;s2;s7;s8;s10;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;.8342,4.6484,0;.1674,5.3937,0;1.813,4.8532,0;2.814,2.4976,0;3.817,2.5999,0;-.8114,5.1889,0;.4794,6.3438,0;4.4374,4.5176,0;3.2538,5.2916,0;3.4586,4.3128,0;-.8675,1.5031,0;2.125,5.8033,0;.8679,1.5134,0;4.224,1.6775,0;2.4798,4.108,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;.6782,4.1734,0;2.3169,2.5515,0;2.8156,2.9976,0;4.293,2.7529,0;-.709,4.6995,0;-.9138,5.6783,0;-1.3008,5.0865,0;.0044,6.4998,0;.9545,6.1877,0;.6355,6.8188,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;3.7432,5.394,0;2.7644,5.1892,0;3.1513,5.781,0;

Duplicates ChEBI6450

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6450.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	YCXXSERNLQPDHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
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	3.05
logP	3.3845
PSA	65.74
MR	91.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.7731
PM7_Total_Energy_ev	-4079.91091
PM7_Electronic_Energy_ev	-30526.63113
PM7_Dipole_Debye	4.19165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	346.2
PM7_COSMO_Volue_cubic_ang	385.23
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	3.127860747210092
OPENEYE_Name	[1-methyl-1-[(8~{S})-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] 3-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)CC(O2)C(C)(C)OC(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)C
InChI	1/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3
InChI_3D	1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1
AuxInfo	1/0/N:15,16,17,18,1,7,2,8,10,13,11,3,4,5,14,9,12,6,19,20,21,23,22,24/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;s4;s13;s11;s11;;;s14s17s18;d9;d12;s6s9;s5s14;s12s19;s1;s2;s7;s8;s10;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;.8342,4.6484,0;.1674,5.3937,0;1.813,4.8532,0;2.814,2.4976,0;3.817,2.5999,0;-.8114,5.1889,0;.4794,6.3438,0;4.4374,4.5176,0;3.2538,5.2916,0;3.4586,4.3128,0;-.8675,1.5031,0;2.125,5.8033,0;.8679,1.5134,0;4.224,1.6775,0;2.4798,4.108,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;.6782,4.1734,0;2.3169,2.5515,0;2.8156,2.9976,0;4.293,2.7529,0;-.709,4.6995,0;-.9138,5.6783,0;-1.3008,5.0865,0;.0044,6.4998,0;.9545,6.1877,0;.6355,6.8188,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;3.7432,5.394,0;2.7644,5.1892,0;3.1513,5.781,0;
Duplicates	ChEBI6450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6450.sdf