CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39404_s0 (12747)

Formula C₁₈H₂₆O₂

MW 274.4

InChIKey YUGWDVYLFSETPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.1261

PSA 26.3

MR 84.765

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.47305

PM7_Total_Energy_ev -3150.64736

PM7_Electronic_Energy_ev -24943.2975

PM7_Dipole_Debye 2.58025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 324.69

PM7_COSMO_Volue_cubic_ang 398.44

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 9.902

PM7_Global_Hardness_ev 4.951

PM7_Global_Softness_ev 0.20197939810139365

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.23775

PM7_Electrophilicity_ev 1.9259431427994345

OPENEYE_Name [(~{Z},1~{S})-1-ethynyl-2-methyl-pent-2-enyl] (1~{R},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

SMILES C#CC(C(=CCC)C)OC(=O)C1C(C1(C)C)C=C(C)C

Canonical_SMILES CC/C=C([C@@H](OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C)C#C)/C

InChI 1/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3

InChI_3D 1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10-/t14-,15-,16-/m0/s1

AuxInfo 1/0/N:16,1,11,12,13,14,15,17,2,4,3,5,6,8,18,9,7,10,19,20/E:(3,4)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;w4;;s3;s7s8;s8s9;s5;s5;s6;s10;s10;;s4s16;s2s6;d7;s7s18;s1;s3;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:3.0765,3.8032,0;3.4179,2.8633,0;-.1733,-.9849,0;4.8735,3.2494,0;-1.1129,-1.3272,0;4.6991,2.2647,0;2.6449,.5973,0;;1,0,0;.5,.8682,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;5.4647,1.6214,0;-.2663,1.5107,0;1.2663,1.5107,0;6.7534,3.9321,0;5.8134,3.5907,0;3.7592,1.9234,0;3.4105,-.046,0;2.8193,1.582,0;2.9058,4.2732,0;.2098,-1.3061,0;4.4907,3.5711,0;-.47,.1707,0;1.0866,-.4924,0;-.7937,-2.3987,0;-1.3728,-2.8045,0;-1.7786,-2.2255,0;-2.2004,-1.0679,0;-1.5579,-.3016,0;-2.2623,-.3635,0;5.7864,2.0042,0;5.143,1.2386,0;5.8475,1.2997,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;6.5827,4.402,0;6.924,3.4621,0;7.2233,4.1027,0;5.6428,4.0607,0;5.9841,3.1208,0;3.9299,1.4534,0;

Duplicates ChEBI39404_s0;ChEBI81804_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39404_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39404_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39404_s0.sdf

Formula	C₁₈H₂₆O₂
MW	274.4
InChIKey	YUGWDVYLFSETPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.1261
PSA	26.3
MR	84.765
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.47305
PM7_Total_Energy_ev	-3150.64736
PM7_Electronic_Energy_ev	-24943.2975
PM7_Dipole_Debye	2.58025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	324.69
PM7_COSMO_Volue_cubic_ang	398.44
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	9.902
PM7_Global_Hardness_ev	4.951
PM7_Global_Softness_ev	0.20197939810139365
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.23775
PM7_Electrophilicity_ev	1.9259431427994345
OPENEYE_Name	[(~{Z},1~{S})-1-ethynyl-2-methyl-pent-2-enyl] (1~{R},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	C#CC(C(=CCC)C)OC(=O)C1C(C1(C)C)C=C(C)C
Canonical_SMILES	CC/C=C([C@@H](OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C)C#C)/C
InChI	1/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3
InChI_3D	1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10-/t14-,15-,16-/m0/s1
AuxInfo	1/0/N:16,1,11,12,13,14,15,17,2,4,3,5,6,8,18,9,7,10,19,20/E:(3,4)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;w4;;s3;s7s8;s8s9;s5;s5;s6;s10;s10;;s4s16;s2s6;d7;s7s18;s1;s3;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:3.0765,3.8032,0;3.4179,2.8633,0;-.1733,-.9849,0;4.8735,3.2494,0;-1.1129,-1.3272,0;4.6991,2.2647,0;2.6449,.5973,0;;1,0,0;.5,.8682,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;5.4647,1.6214,0;-.2663,1.5107,0;1.2663,1.5107,0;6.7534,3.9321,0;5.8134,3.5907,0;3.7592,1.9234,0;3.4105,-.046,0;2.8193,1.582,0;2.9058,4.2732,0;.2098,-1.3061,0;4.4907,3.5711,0;-.47,.1707,0;1.0866,-.4924,0;-.7937,-2.3987,0;-1.3728,-2.8045,0;-1.7786,-2.2255,0;-2.2004,-1.0679,0;-1.5579,-.3016,0;-2.2623,-.3635,0;5.7864,2.0042,0;5.143,1.2386,0;5.8475,1.2997,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;6.5827,4.402,0;6.924,3.4621,0;7.2233,4.1027,0;5.6428,4.0607,0;5.9841,3.1208,0;3.9299,1.4534,0;
Duplicates	ChEBI39404_s0;ChEBI81804_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39404_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39404_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39404_s0.sdf