CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48411 (13974)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey HVCJIYXUPZKLBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.1781

PSA 43.37

MR 77.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.81887

PM7_Total_Energy_ev -3202.14355

PM7_Electronic_Energy_ev -24317.42054

PM7_Dipole_Debye 1.73754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 304.53

PM7_COSMO_Volue_cubic_ang 370.46

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 9.873

PM7_Global_Hardness_ev 4.9365

PM7_Global_Softness_ev 0.20257267294641954

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.234125

PM7_Electrophilicity_ev 2.107493391066545

OPENEYE_Name (1~{S},2~{S},3~{S})-2-[(~{E})-1,5-dimethylhex-1-enyl]-3-methoxy-4-oxo-cyclohexanecarbaldehyde

SMILES C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)C=O

Canonical_SMILES CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C=O

InChI 1/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3

InChI_3D 1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1

AuxInfo 1/0/N:11,12,10,13,14,15,2,6,5,3,16,4,8,1,9,7,18,17,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;s1;s5;s1;s3s6;s4s7s8;s4;;;;s2;s14;s11s12s15;d1;d3;s7s13;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.8675,-.4975,0;3.3255,2.8171,0;-.26,2.8513,0;2.34,2.6473,0;;0,1.0052,0;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;1.7002,3.4159,0;3.4243,5.9778,0;4.7083,6.5704,0;4.4437,.4749,0;3.6712,3.7554,0;4.0169,4.6937,0;4.3626,5.6321,0;.8675,-1.4975,0;-1.2445,2.6757,0;3.4587,.3022,0;3.6454,2.4328,0;-.0899,3.3214,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;1.1896,1.8953,0;2.2272,.9174,0;1.3159,3.096,0;2.0845,3.7357,0;1.3803,3.8001,0;3.2514,5.5086,0;3.5971,6.447,0;2.9551,6.1507,0;4.2392,6.7433,0;5.1775,6.3976,0;4.8812,7.0396,0;4.3573,.9674,0;4.53,-.0176,0;4.9362,.5613,0;4.1404,3.5825,0;3.202,3.9283,0;4.4861,4.5209,0;3.5477,4.8666,0;4.8318,5.4592,0;

Duplicates ChEBI48411

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48411.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	HVCJIYXUPZKLBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.1781
PSA	43.37
MR	77.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.81887
PM7_Total_Energy_ev	-3202.14355
PM7_Electronic_Energy_ev	-24317.42054
PM7_Dipole_Debye	1.73754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	304.53
PM7_COSMO_Volue_cubic_ang	370.46
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	9.873
PM7_Global_Hardness_ev	4.9365
PM7_Global_Softness_ev	0.20257267294641954
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.234125
PM7_Electrophilicity_ev	2.107493391066545
OPENEYE_Name	(1~{S},2~{S},3~{S})-2-[(~{E})-1,5-dimethylhex-1-enyl]-3-methoxy-4-oxo-cyclohexanecarbaldehyde
SMILES	C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)C=O
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C=O
InChI	1/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3
InChI_3D	1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1
AuxInfo	1/0/N:11,12,10,13,14,15,2,6,5,3,16,4,8,1,9,7,18,17,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;s1;s5;s1;s3s6;s4s7s8;s4;;;;s2;s14;s11s12s15;d1;d3;s7s13;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.8675,-.4975,0;3.3255,2.8171,0;-.26,2.8513,0;2.34,2.6473,0;;0,1.0052,0;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;1.7002,3.4159,0;3.4243,5.9778,0;4.7083,6.5704,0;4.4437,.4749,0;3.6712,3.7554,0;4.0169,4.6937,0;4.3626,5.6321,0;.8675,-1.4975,0;-1.2445,2.6757,0;3.4587,.3022,0;3.6454,2.4328,0;-.0899,3.3214,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;1.1896,1.8953,0;2.2272,.9174,0;1.3159,3.096,0;2.0845,3.7357,0;1.3803,3.8001,0;3.2514,5.5086,0;3.5971,6.447,0;2.9551,6.1507,0;4.2392,6.7433,0;5.1775,6.3976,0;4.8812,7.0396,0;4.3573,.9674,0;4.53,-.0176,0;4.9362,.5613,0;4.1404,3.5825,0;3.202,3.9283,0;4.4861,4.5209,0;3.5477,4.8666,0;4.8318,5.4592,0;
Duplicates	ChEBI48411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48411.sdf