CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32304 (10226)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey ZTALKMXOHWQNIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.3964

PSA 49.83

MR 71.3058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.36323

PM7_Total_Energy_ev -3024.0098

PM7_Electronic_Energy_ev -21597.87429

PM7_Dipole_Debye 6.21481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 285.75

PM7_COSMO_Volue_cubic_ang 334.03

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 3.0408053350720037

OPENEYE_Name (2~{Z},4~{E})-5-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methyl-penta-2,4-dienal

SMILES C(=CC12C(CC(CC1(O2)C)O)(C)C)C(=CC=O)C

Canonical_SMILES O=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C

InChI 1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3

InChI_3D 1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,4,6,7,5,8,10,11,9,16,18,17/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s2;s1w2;;;s6s7;s3;s6s9;s7s9;s5;s10;s10;s11;d4;s9s11;s8;s1;s2;s3;s4;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:3.6144,1.51,0;3.6195,3.2421,0;2.6144,1.513,0;4.1221,4.1066,0;4.117,2.3746,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;5.117,2.3716,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;5.1221,4.1037,0;2.6018,-.5004,0;-.5954,-2.6508,0;3.8632,1.0763,0;3.1195,3.2435,0;2.3657,1.9467,0;3.8733,4.5404,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;5.1184,2.8716,0;5.1155,1.8717,0;5.617,2.3702,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-1.0876,-2.7386,0;

Duplicates ChEBI32304;ChEBI91126

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32304.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32304.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32304.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	ZTALKMXOHWQNIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.3964
PSA	49.83
MR	71.3058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.36323
PM7_Total_Energy_ev	-3024.0098
PM7_Electronic_Energy_ev	-21597.87429
PM7_Dipole_Debye	6.21481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	285.75
PM7_COSMO_Volue_cubic_ang	334.03
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	3.0408053350720037
OPENEYE_Name	(2~{Z},4~{E})-5-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methyl-penta-2,4-dienal
SMILES	C(=CC12C(CC(CC1(O2)C)O)(C)C)C(=CC=O)C
Canonical_SMILES	O=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C
InChI	1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3
InChI_3D	1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,4,6,7,5,8,10,11,9,16,18,17/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s2;s1w2;;;s6s7;s3;s6s9;s7s9;s5;s10;s10;s11;d4;s9s11;s8;s1;s2;s3;s4;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:3.6144,1.51,0;3.6195,3.2421,0;2.6144,1.513,0;4.1221,4.1066,0;4.117,2.3746,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;5.117,2.3716,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;5.1221,4.1037,0;2.6018,-.5004,0;-.5954,-2.6508,0;3.8632,1.0763,0;3.1195,3.2435,0;2.3657,1.9467,0;3.8733,4.5404,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;5.1184,2.8716,0;5.1155,1.8717,0;5.617,2.3702,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;-1.0876,-2.7386,0;
Duplicates	ChEBI32304;ChEBI91126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32304.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32304.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32304.sdf