CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34596 (11098)

Formula C₂₅H₃₄O₃

MW 382.54

InChIKey MFDUGTOOXGORRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 5.15

PSA 57.53

MR 118.339

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.73779

PM7_Total_Energy_ev -4413.6569

PM7_Electronic_Energy_ev -36655.6512

PM7_Dipole_Debye 5.8333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 455.01

PM7_COSMO_Volue_cubic_ang 522.74

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.0376598211791004

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E})-13-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-2,7,11-trimethyl-trideca-2,4,6,8,10,12-hexaenal

SMILES C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=O)C)C)C

Canonical_SMILES O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)C)C)/C

InChI 1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3

InChI_3D 1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15-,22+,25-/m1/s1

AuxInfo 1/0/N:21,20,22,23,24,25,4,5,6,8,9,7,10,3,1,15,16,11,13,12,14,17,2,18,19,26,27,28/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;w6;s4;s5;s6;;s3w10;s7w8;w9s11;;;s15s16;s2s15;s2s16;s12;s13;s14;s18;s18;s19;d11;s17;s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:.8675,2.5129,0;.8675,1.5129,0;.8675,3.5129,0;6.0637,5.5129,0;6.9297,5.0129,0;2.5996,5.5129,0;3.4656,5.0129,0;5.1976,5.0129,0;7.7957,5.5129,0;1.7335,5.0129,0;9.5278,5.5129,0;1.7335,4.0129,0;4.3316,5.5129,0;8.6617,5.0129,0;;1.735,0,0;.8675,-.4975,0;0,1.0052,0;1.735,1.0052,0;2.5996,3.5129,0;4.3316,6.5129,0;8.6617,4.0129,0;-1.7228,.6979,0;-.3457,1.9435,0;3.4578,.6979,0;10.3938,5.0129,0;1.9911,-1.8392,0;2.0807,1.9435,0;.4345,3.7629,0;6.0637,6.0129,0;6.9297,4.5129,0;2.5996,6.0129,0;3.4656,4.5129,0;5.1976,4.5129,0;7.7957,6.0129,0;1.3005,5.2629,0;9.5278,6.0129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;.5465,-.8808,0;2.3496,3.0799,0;2.8496,3.9459,0;3.0326,3.2629,0;3.8316,6.5129,0;4.8316,6.5129,0;4.3316,7.0129,0;9.1617,4.0129,0;8.1617,4.0129,0;8.6617,3.5129,0;-1.635,.2057,0;-2.215,.6101,0;-1.8106,1.1902,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;1.8196,-2.3088,0;1.7608,2.3278,0;

Duplicates ChEBI34596

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34596.sdf

Formula	C₂₅H₃₄O₃
MW	382.54
InChIKey	MFDUGTOOXGORRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	5.15
PSA	57.53
MR	118.339
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.73779
PM7_Total_Energy_ev	-4413.6569
PM7_Electronic_Energy_ev	-36655.6512
PM7_Dipole_Debye	5.8333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	455.01
PM7_COSMO_Volue_cubic_ang	522.74
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.0376598211791004
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E})-13-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-2,7,11-trimethyl-trideca-2,4,6,8,10,12-hexaenal
SMILES	C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=O)C)C)C
Canonical_SMILES	O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)C)C)/C
InChI	1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3
InChI_3D	1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15-,22+,25-/m1/s1
AuxInfo	1/0/N:21,20,22,23,24,25,4,5,6,8,9,7,10,3,1,15,16,11,13,12,14,17,2,18,19,26,27,28/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;w6;s4;s5;s6;;s3w10;s7w8;w9s11;;;s15s16;s2s15;s2s16;s12;s13;s14;s18;s18;s19;d11;s17;s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:.8675,2.5129,0;.8675,1.5129,0;.8675,3.5129,0;6.0637,5.5129,0;6.9297,5.0129,0;2.5996,5.5129,0;3.4656,5.0129,0;5.1976,5.0129,0;7.7957,5.5129,0;1.7335,5.0129,0;9.5278,5.5129,0;1.7335,4.0129,0;4.3316,5.5129,0;8.6617,5.0129,0;;1.735,0,0;.8675,-.4975,0;0,1.0052,0;1.735,1.0052,0;2.5996,3.5129,0;4.3316,6.5129,0;8.6617,4.0129,0;-1.7228,.6979,0;-.3457,1.9435,0;3.4578,.6979,0;10.3938,5.0129,0;1.9911,-1.8392,0;2.0807,1.9435,0;.4345,3.7629,0;6.0637,6.0129,0;6.9297,4.5129,0;2.5996,6.0129,0;3.4656,4.5129,0;5.1976,4.5129,0;7.7957,6.0129,0;1.3005,5.2629,0;9.5278,6.0129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;.5465,-.8808,0;2.3496,3.0799,0;2.8496,3.9459,0;3.0326,3.2629,0;3.8316,6.5129,0;4.8316,6.5129,0;4.3316,7.0129,0;9.1617,4.0129,0;8.1617,4.0129,0;8.6617,3.5129,0;-1.635,.2057,0;-2.215,.6101,0;-1.8106,1.1902,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;1.8196,-2.3088,0;1.7608,2.3278,0;
Duplicates	ChEBI34596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34596.sdf