CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182428_s0_t0 (97546)

Formula C₁₇H₂₆O₄

MW 294.39

InChIKey WENIPMPCVBSESB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.1951

PSA 74.6

MR 83.5326

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.31576

PM7_Total_Energy_ev -3620.68867

PM7_Electronic_Energy_ev -26443.57603

PM7_Dipole_Debye 4.18678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 341.84

PM7_COSMO_Volue_cubic_ang 387.29

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.855189965792474

OPENEYE_Name (2~{S},3~{R},6~{S})-6-[(2~{E},4~{E},6~{R})-4,6-dimethylocta-2,4-dienoyl]-2,3-dihydroxy-2-methyl-cyclohexanone

SMILES C1(=O)C(CCC(C1(C)O)O)C(=O)C=CC(=CC(C)CC)C

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

InChI 1/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3

InChI_3D 1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3/b8-6+,12-10+/t11-,13+,15-,17+/m1/s1

AuxInfo 1/0/N:14,15,12,13,16,2,7,3,8,4,17,5,9,6,10,1,11,19,20,18,21/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;s3;;s7;s1s6s7;s8;s1s10;s5;s11;;;s14;s4s15s16;d1;d6;s10;s11;s2;s3;s4;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s21;/rC:.8675,1.5129,0;-3.3516,1.2871,0;-2.3671,1.4627,0;-4.9803,1.8763,0;-3.9959,2.0519,0;-1.7228,.6979,0;;.8675,-.4975,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;-3.6557,2.9923,0;2.34,2.6473,0;-6.9132,4.1707,0;-6.3894,1.9968,0;-6.2689,3.4059,0;-5.6246,2.6411,0;.8675,2.5129,0;-2.063,-.2424,0;2.3304,-1.6456,0;3.4578,.6979,0;-3.5217,.8169,0;-2.197,1.9329,0;-5.1504,1.4061,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.1729,1.4744,0;2.2275,.0863,0;-3.1855,2.8222,0;-4.1259,3.1624,0;-3.4856,3.4624,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;-6.5308,4.4928,0;-7.2956,3.8485,0;-7.2354,4.553,0;-6.7115,2.3792,0;-6.0673,1.6144,0;-6.7718,1.6747,0;-6.6513,3.0837,0;-5.8865,3.728,0;-5.2422,2.9632,0;2.8226,-1.7334,0;3.78,1.0803,0;

Duplicates ChEBI182428_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t0.sdf

Formula	C₁₇H₂₆O₄
MW	294.39
InChIKey	WENIPMPCVBSESB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.1951
PSA	74.6
MR	83.5326
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.31576
PM7_Total_Energy_ev	-3620.68867
PM7_Electronic_Energy_ev	-26443.57603
PM7_Dipole_Debye	4.18678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	341.84
PM7_COSMO_Volue_cubic_ang	387.29
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.855189965792474
OPENEYE_Name	(2~{S},3~{R},6~{S})-6-[(2~{E},4~{E},6~{R})-4,6-dimethylocta-2,4-dienoyl]-2,3-dihydroxy-2-methyl-cyclohexanone
SMILES	C1(=O)C(CCC(C1(C)O)O)C(=O)C=CC(=CC(C)CC)C
Canonical_SMILES	CC[C@H](/C=C(/C=C/C(=O)[C@@H]1CC[C@H]([C@](C1=O)(C)O)O)C)C
InChI	1/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3
InChI_3D	1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3/b8-6+,12-10+/t11-,13+,15-,17+/m1/s1
AuxInfo	1/0/N:14,15,12,13,16,2,7,3,8,4,17,5,9,6,10,1,11,19,20,18,21/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;s3;;s7;s1s6s7;s8;s1s10;s5;s11;;;s14;s4s15s16;d1;d6;s10;s11;s2;s3;s4;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s21;/rC:.8675,1.5129,0;-3.3516,1.2871,0;-2.3671,1.4627,0;-4.9803,1.8763,0;-3.9959,2.0519,0;-1.7228,.6979,0;;.8675,-.4975,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;-3.6557,2.9923,0;2.34,2.6473,0;-6.9132,4.1707,0;-6.3894,1.9968,0;-6.2689,3.4059,0;-5.6246,2.6411,0;.8675,2.5129,0;-2.063,-.2424,0;2.3304,-1.6456,0;3.4578,.6979,0;-3.5217,.8169,0;-2.197,1.9329,0;-5.1504,1.4061,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.1729,1.4744,0;2.2275,.0863,0;-3.1855,2.8222,0;-4.1259,3.1624,0;-3.4856,3.4624,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;-6.5308,4.4928,0;-7.2956,3.8485,0;-7.2354,4.553,0;-6.7115,2.3792,0;-6.0673,1.6144,0;-6.7718,1.6747,0;-6.6513,3.0837,0;-5.8865,3.728,0;-5.2422,2.9632,0;2.8226,-1.7334,0;3.78,1.0803,0;
Duplicates	ChEBI182428_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t0.sdf