CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38236 (12293)

Formula C₁₈H₂₄O₃

MW 288.39

InChIKey HABKBTVBKICYGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.6627

PSA 39.44

MR 88.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.0035

PM7_Total_Energy_ev -3419.45503

PM7_Electronic_Energy_ev -22818.41256

PM7_Dipole_Debye 4.98725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 370.7

PM7_COSMO_Volue_cubic_ang 385.09

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.9971539426962166

OPENEYE_Name 4-methoxy-3-methyl-6-[(1~{E},7~{E},9~{E})-undeca-1,7,9-trienyl]pyran-2-one

SMILES c1c(c(c(=O)oc1C=CCCCCC=CC=CC)C)OC

Canonical_SMILES C/C=C/C=C/CCCC/C=C/c1cc(OC)c(c(=O)o1)C

InChI 1/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3

InChI_3D 1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+

AuxInfo 1/0/N:13,12,14,10,7,8,11,16,18,17,15,9,6,1,2,4,3,5,19,21,20/rA:45nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;;s7;w6;w7;w8;s2;s10;;s9;s11;s15;s16s17;d5;s4s5;s3s14;s1;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-8.6691,3.9797,0;-7.8016,3.4823,0;-2.5995,1.4976,0;-9.5336,3.4771,0;-6.937,3.9848,0;2.3818,-.3797,0;-9.5307,2.4771,0;.866,-1.5,0;-3.467,1.995,0;-6.0695,3.4874,0;-4.3345,2.4925,0;-5.202,2.9899,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;-1.7365,2.5001,0;-8.6705,4.4797,0;-7.8001,2.9823,0;-2.5981,.9976,0;-9.9674,3.7259,0;-6.9385,4.4848,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-10.0307,2.4757,0;-9.0307,2.4786,0;-9.5292,1.9771,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.9533,3.4237,0;-5.4508,2.5562,0;

Duplicates ChEBI38236

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38236.sdf

Formula	C₁₈H₂₄O₃
MW	288.39
InChIKey	HABKBTVBKICYGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.6627
PSA	39.44
MR	88.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.0035
PM7_Total_Energy_ev	-3419.45503
PM7_Electronic_Energy_ev	-22818.41256
PM7_Dipole_Debye	4.98725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	370.7
PM7_COSMO_Volue_cubic_ang	385.09
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.9971539426962166
OPENEYE_Name	4-methoxy-3-methyl-6-[(1~{E},7~{E},9~{E})-undeca-1,7,9-trienyl]pyran-2-one
SMILES	c1c(c(c(=O)oc1C=CCCCCC=CC=CC)C)OC
Canonical_SMILES	C/C=C/C=C/CCCC/C=C/c1cc(OC)c(c(=O)o1)C
InChI	1/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3
InChI_3D	1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+
AuxInfo	1/0/N:13,12,14,10,7,8,11,16,18,17,15,9,6,1,2,4,3,5,19,21,20/rA:45nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;;s7;w6;w7;w8;s2;s10;;s9;s11;s15;s16s17;d5;s4s5;s3s14;s1;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-8.6691,3.9797,0;-7.8016,3.4823,0;-2.5995,1.4976,0;-9.5336,3.4771,0;-6.937,3.9848,0;2.3818,-.3797,0;-9.5307,2.4771,0;.866,-1.5,0;-3.467,1.995,0;-6.0695,3.4874,0;-4.3345,2.4925,0;-5.202,2.9899,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;-1.7365,2.5001,0;-8.6705,4.4797,0;-7.8001,2.9823,0;-2.5981,.9976,0;-9.9674,3.7259,0;-6.9385,4.4848,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-10.0307,2.4757,0;-9.0307,2.4786,0;-9.5292,1.9771,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.9533,3.4237,0;-5.4508,2.5562,0;
Duplicates	ChEBI38236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38236.sdf