CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194508 (107705)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey OTIYLZVFQIMLQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 3.8

logP 4.8188

PSA 35.53

MR 89.433

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.4041

PM7_Total_Energy_ev -3569.7249

PM7_Electronic_Energy_ev -27108.90496

PM7_Dipole_Debye 4.03356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 356.51

PM7_COSMO_Volue_cubic_ang 401.15

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.785232862644416

OPENEYE_Name (2~{R})-4-methyl-2-[(1~{Z},3~{E})-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)C)C

Canonical_SMILES C/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C

InChI 1/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3

InChI_3D 1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-/t17-/m1/s1

AuxInfo 1/0/N:17,16,15,18,19,11,10,7,6,12,1,8,9,4,2,3,13,5,14,20,22,21/E:(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s4;s10;s11;s1;s3s12;s2;s4;s9;s14;s14;d5;s5s13;s8s13;s1;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-1.0015,0,0;4.8146,3.5451,0;5.3149,2.6792,0;-1.308,.9518,0;3.8146,3.5461,0;3.3136,2.6807,0;1.8127,1.8162,0;2.3136,2.6817,0;6.3149,2.6738,0;6.8197,3.5431,0;6.3245,4.4177,0;.3118,.9518,0;5.3194,4.4143,0;-1.5903,-.8082,0;4.4361,1.1659,0;1.8146,3.5483,0;4.3798,4.7569,0;5.6208,6.1382,0;-2.2592,1.2604,0;-.5007,1.5426,0;.8127,1.8173,0;.2934,-.4049,0;3.565,3.9794,0;3.5632,2.2474,0;2.0623,1.3829,0;6.7842,2.5012,0;6.2259,2.1818,0;7.2048,3.862,0;7.2013,3.22,0;6.2379,4.9102,0;6.7951,4.5866,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;4.8685,.9148,0;4.0037,1.417,0;4.185,.7335,0;2.2478,3.7978,0;1.3813,3.2987,0;1.565,3.9816,0;4.2086,4.2871,0;4.5511,5.2266,0;3.9101,4.9281,0;6.1133,6.0521,0;5.1283,6.2243,0;5.7069,6.6307,0;

Duplicates ChEBI194508

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194508.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	OTIYLZVFQIMLQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	3.8
logP	4.8188
PSA	35.53
MR	89.433
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.4041
PM7_Total_Energy_ev	-3569.7249
PM7_Electronic_Energy_ev	-27108.90496
PM7_Dipole_Debye	4.03356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	356.51
PM7_COSMO_Volue_cubic_ang	401.15
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.785232862644416
OPENEYE_Name	(2~{R})-4-methyl-2-[(1~{Z},3~{E})-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)C)C
Canonical_SMILES	C/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3
InChI_3D	1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-/t17-/m1/s1
AuxInfo	1/0/N:17,16,15,18,19,11,10,7,6,12,1,8,9,4,2,3,13,5,14,20,22,21/E:(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s4;s10;s11;s1;s3s12;s2;s4;s9;s14;s14;d5;s5s13;s8s13;s1;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-1.0015,0,0;4.8146,3.5451,0;5.3149,2.6792,0;-1.308,.9518,0;3.8146,3.5461,0;3.3136,2.6807,0;1.8127,1.8162,0;2.3136,2.6817,0;6.3149,2.6738,0;6.8197,3.5431,0;6.3245,4.4177,0;.3118,.9518,0;5.3194,4.4143,0;-1.5903,-.8082,0;4.4361,1.1659,0;1.8146,3.5483,0;4.3798,4.7569,0;5.6208,6.1382,0;-2.2592,1.2604,0;-.5007,1.5426,0;.8127,1.8173,0;.2934,-.4049,0;3.565,3.9794,0;3.5632,2.2474,0;2.0623,1.3829,0;6.7842,2.5012,0;6.2259,2.1818,0;7.2048,3.862,0;7.2013,3.22,0;6.2379,4.9102,0;6.7951,4.5866,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;4.8685,.9148,0;4.0037,1.417,0;4.185,.7335,0;2.2478,3.7978,0;1.3813,3.2987,0;1.565,3.9816,0;4.2086,4.2871,0;4.5511,5.2266,0;3.9101,4.9281,0;6.1133,6.0521,0;5.1283,6.2243,0;5.7069,6.6307,0;
Duplicates	ChEBI194508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194508.sdf