CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34597 (11099)

Formula C₂₅H₃₄O₃

MW 382.54

InChIKey CAXVJDRXJFKYQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.25

logP 5.4014

PSA 49.83

MR 117.48

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.9279

PM7_Total_Energy_ev -4413.2235

PM7_Electronic_Energy_ev -35983.99644

PM7_Dipole_Debye 6.02609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 458.94

PM7_COSMO_Volue_cubic_ang 523.86

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 2.983346726786907

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-13-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyl-trideca-2,4,6,8,10,12-hexaenal

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

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

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

InChI_3D 1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,25,1,2,3,5,6,4,7,8,9,14,15,10,11,12,13,16,18,19,17,26,28,27/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;w8;;s4w5;w7s8;w6s10;;;s14s15;s9;s14s17;s15s17;s11;s12;s13;s18;s18;s19;d10;s17s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:8.6195,3.2274,0;9.6195,3.2245,0;5.6144,1.5042,0;6.6144,1.5012,0;8.117,2.3628,0;10.122,4.089,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;11.6246,4.9506,0;7.117,2.3658,0;4.117,2.3746,0;11.122,4.0861,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6195,3.2333,0;3.6195,3.2421,0;11.6195,3.2186,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;12.6246,4.9477,0;2.6018,-.5004,0;-.5954,-2.6508,0;8.3708,3.6611,0;9.8682,2.7907,0;5.3632,1.0719,0;6.8632,1.0675,0;8.3657,1.9291,0;9.8733,4.5228,0;5.3683,2.8039,0;3.8632,1.0763,0;2.3657,1.9467,0;11.3759,5.3844,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1858,2.9845,0;7.0533,3.482,0;6.3708,3.667,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;12.0532,3.4673,0;11.1857,2.9699,0;11.8682,2.7848,0;.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 ChEBI34597;ChEBI171885_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34597.sdf

Formula	C₂₅H₃₄O₃
MW	382.54
InChIKey	CAXVJDRXJFKYQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.25
logP	5.4014
PSA	49.83
MR	117.48
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.9279
PM7_Total_Energy_ev	-4413.2235
PM7_Electronic_Energy_ev	-35983.99644
PM7_Dipole_Debye	6.02609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	458.94
PM7_COSMO_Volue_cubic_ang	523.86
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	2.983346726786907
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-13-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyl-trideca-2,4,6,8,10,12-hexaenal
SMILES	C(=CC=C(C=O)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C
Canonical_SMILES	O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C)C)/C
InChI	1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3
InChI_3D	1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,25,1,2,3,5,6,4,7,8,9,14,15,10,11,12,13,16,18,19,17,26,28,27/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;w8;;s4w5;w7s8;w6s10;;;s14s15;s9;s14s17;s15s17;s11;s12;s13;s18;s18;s19;d10;s17s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:8.6195,3.2274,0;9.6195,3.2245,0;5.6144,1.5042,0;6.6144,1.5012,0;8.117,2.3628,0;10.122,4.089,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;11.6246,4.9506,0;7.117,2.3658,0;4.117,2.3746,0;11.122,4.0861,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6195,3.2333,0;3.6195,3.2421,0;11.6195,3.2186,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;12.6246,4.9477,0;2.6018,-.5004,0;-.5954,-2.6508,0;8.3708,3.6611,0;9.8682,2.7907,0;5.3632,1.0719,0;6.8632,1.0675,0;8.3657,1.9291,0;9.8733,4.5228,0;5.3683,2.8039,0;3.8632,1.0763,0;2.3657,1.9467,0;11.3759,5.3844,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1858,2.9845,0;7.0533,3.482,0;6.3708,3.667,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;12.0532,3.4673,0;11.1857,2.9699,0;11.8682,2.7848,0;.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	ChEBI34597;ChEBI171885_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34597.sdf