CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48414 (13977)

Formula C₂₆H₃₆O₅

MW 428.57

InChIKey VZXWJOQUYPNRPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.2428

PSA 61.83

MR 124.726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.88789

PM7_Total_Energy_ev -5155.43313

PM7_Electronic_Energy_ev -46174.72957

PM7_Dipole_Debye 4.01109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 471.96

PM7_COSMO_Volue_cubic_ang 570.39

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.806591791573233

OPENEYE_Name [(1~{R},2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-4-formyl-2-methoxy-cyclohexyl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2CCC(C(C2OC)C(=CCCC(C)C)C)C=O)OC

Canonical_SMILES CO[C@@H]1[C@@H](CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C=O)OC(=O)/C=C/c1ccc(cc1)OC

InChI 1/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3

InChI_3D 1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1

AuxInfo 1/0/N:20,21,19,22,23,24,25,9,1,2,7,13,3,4,14,8,10,26,11,5,15,6,17,12,16,18,27,28,29,31,30/E:(1,2)(9,10)(13,14)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;;w9;s8;;s13;s10s13;s11s15;s14;s16s17;s11;;;;;s9;s24;s20s21s25;d10;d12;s6s22;s12s17;s18s23;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.5322,-7.592,0;3.0314,-7.2815,0;.5263,-6.592,0;.866,-2.5,0;3.3637,-4.5902,0;2.7216,-3.8235,0;3.0263,-5.5315,0;2.0367,-5.708,0;1.7321,-4,0;1.3846,-4.9432,0;-.3426,-6.0971,0;-1.5518,-9.9703,0;-2.92,-9.6124,0;-.866,3.5104,0;-.997,-3.5682,0;-.3308,-8.0971,0;-1.1939,-8.6022,0;-2.0569,-9.1073,0;3.8989,-7.779,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-.131,-4.0682,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.9667,-7.8394,0;2.5991,-7.5328,0;3.7975,-4.8389,0;3.6847,-4.2068,0;3.1546,-3.5735,0;2.5502,-3.3538,0;3.519,-5.6164,0;2.2095,-6.1772,0;1.2398,-3.9122,0;1.0647,-5.3275,0;-.0952,-5.6626,0;-.5901,-6.5316,0;-.7771,-5.8497,0;-1.9834,-10.2229,0;-1.1203,-9.7178,0;-1.2993,-10.4019,0;-2.6675,-10.0439,0;-3.1726,-9.1808,0;-3.3515,-9.8649,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.747,-3.1352,0;-1.247,-4.0012,0;-1.43,-3.3182,0;-.0783,-8.5286,0;-.5834,-7.6655,0;-.9413,-9.0337,0;-1.4464,-8.1706,0;-2.3095,-8.6757,0;

Duplicates ChEBI48414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48414.sdf

Formula	C₂₆H₃₆O₅
MW	428.57
InChIKey	VZXWJOQUYPNRPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.2428
PSA	61.83
MR	124.726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.88789
PM7_Total_Energy_ev	-5155.43313
PM7_Electronic_Energy_ev	-46174.72957
PM7_Dipole_Debye	4.01109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	471.96
PM7_COSMO_Volue_cubic_ang	570.39
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.806591791573233
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-4-formyl-2-methoxy-cyclohexyl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2CCC(C(C2OC)C(=CCCC(C)C)C)C=O)OC
Canonical_SMILES	CO[C@@H]1[C@@H](CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C=O)OC(=O)/C=C/c1ccc(cc1)OC
InChI	1/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3
InChI_3D	1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1
AuxInfo	1/0/N:20,21,19,22,23,24,25,9,1,2,7,13,3,4,14,8,10,26,11,5,15,6,17,12,16,18,27,28,29,31,30/E:(1,2)(9,10)(13,14)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;;w9;s8;;s13;s10s13;s11s15;s14;s16s17;s11;;;;;s9;s24;s20s21s25;d10;d12;s6s22;s12s17;s18s23;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.5322,-7.592,0;3.0314,-7.2815,0;.5263,-6.592,0;.866,-2.5,0;3.3637,-4.5902,0;2.7216,-3.8235,0;3.0263,-5.5315,0;2.0367,-5.708,0;1.7321,-4,0;1.3846,-4.9432,0;-.3426,-6.0971,0;-1.5518,-9.9703,0;-2.92,-9.6124,0;-.866,3.5104,0;-.997,-3.5682,0;-.3308,-8.0971,0;-1.1939,-8.6022,0;-2.0569,-9.1073,0;3.8989,-7.779,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-.131,-4.0682,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.9667,-7.8394,0;2.5991,-7.5328,0;3.7975,-4.8389,0;3.6847,-4.2068,0;3.1546,-3.5735,0;2.5502,-3.3538,0;3.519,-5.6164,0;2.2095,-6.1772,0;1.2398,-3.9122,0;1.0647,-5.3275,0;-.0952,-5.6626,0;-.5901,-6.5316,0;-.7771,-5.8497,0;-1.9834,-10.2229,0;-1.1203,-9.7178,0;-1.2993,-10.4019,0;-2.6675,-10.0439,0;-3.1726,-9.1808,0;-3.3515,-9.8649,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.747,-3.1352,0;-1.247,-4.0012,0;-1.43,-3.3182,0;-.0783,-8.5286,0;-.5834,-7.6655,0;-.9413,-9.0337,0;-1.4464,-8.1706,0;-2.3095,-8.6757,0;
Duplicates	ChEBI48414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48414.sdf