CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32303 (10225)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey XTFOFYSQUZTRGJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.2821

PSA 70.06

MR 72.8776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.25768

PM7_Total_Energy_ev -3320.02001

PM7_Electronic_Energy_ev -23778.43702

PM7_Dipole_Debye 3.88513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 292.39

PM7_COSMO_Volue_cubic_ang 344.81

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.9782923823958685

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-dienoic acid

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

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

InChI 1/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,14+,15-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,3,2,6,7,4,8,5,10,11,9,19,16,18,17/E:(2,3)(17,18)/F:12,13,14,15,1,3,2,6,7,4,8,5,10,11,9,19,18,16,17/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;;;s6s7;s3;s6s9;s7s9;s4;s10;s10;s11;d5;s9s11;s5;s8;s1;s2;s3;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:3.6144,1.51,0;3.6195,3.2421,0;2.6144,1.513,0;4.117,2.3746,0;4.1221,4.1066,0;;.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;3.6246,4.9741,0;-.5954,-2.6508,0;3.8632,1.0763,0;3.1195,3.2435,0;2.3657,1.9467,0;-.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;3.8759,5.4064,0;-1.0876,-2.7386,0;

Duplicates ChEBI32303

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32303.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32303.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32303.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	XTFOFYSQUZTRGJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.2821
PSA	70.06
MR	72.8776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.25768
PM7_Total_Energy_ev	-3320.02001
PM7_Electronic_Energy_ev	-23778.43702
PM7_Dipole_Debye	3.88513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	292.39
PM7_COSMO_Volue_cubic_ang	344.81
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.9782923823958685
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-dienoic acid
SMILES	C(=CC12C(CC(CC1(O2)C)O)(C)C)C(=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C
InChI	1/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,14+,15-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,3,2,6,7,4,8,5,10,11,9,19,16,18,17/E:(2,3)(17,18)/F:12,13,14,15,1,3,2,6,7,4,8,5,10,11,9,19,18,16,17/E:(2,3)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s2;;;s6s7;s3;s6s9;s7s9;s4;s10;s10;s11;d5;s9s11;s5;s8;s1;s2;s3;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:3.6144,1.51,0;3.6195,3.2421,0;2.6144,1.513,0;4.117,2.3746,0;4.1221,4.1066,0;;.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;3.6246,4.9741,0;-.5954,-2.6508,0;3.8632,1.0763,0;3.1195,3.2435,0;2.3657,1.9467,0;-.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;3.8759,5.4064,0;-1.0876,-2.7386,0;
Duplicates	ChEBI32303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32303.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32303.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32303.sdf