CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190388 (104447)

Formula C₂₆H₄₂O₄

MW 418.62

InChIKey ZISDTRGMDDVTKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 20

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.96

logP 7.4385

PSA 55.76

MR 128.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.20193

PM7_Total_Energy_ev -4942.82888

PM7_Electronic_Energy_ev -38038.1927

PM7_Dipole_Debye 1.44678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 546.14

PM7_COSMO_Volue_cubic_ang 578.27

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.8293445795088066

OPENEYE_Name hexadecyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCCCCCCCCCCCCCCCC)OC)O

Canonical_SMILES CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3

InChI_3D 1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18+

AuxInfo 1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,1,7,2,8,26,3,4,5,6,9,28,27,29,30/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d9;s5;s6s11;s9s26;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;16.8098,-7.8917,0;.866,3.5104,0;17.3111,-7.0264,0;16.4458,-6.5251,0;15.5805,-6.0238,0;14.7152,-5.5226,0;13.8499,-5.0213,0;12.9846,-4.5201,0;12.1193,-4.0188,0;11.254,-3.5176,0;10.3887,-3.0163,0;9.5234,-2.5151,0;8.6581,-2.0138,0;7.7928,-1.5125,0;6.9275,-1.0113,0;6.0622,-.51,0;5.1969,-.0088,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;17.2425,-8.1423,0;16.3772,-7.641,0;16.5592,-8.3243,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;17.5617,-6.5937,0;17.7437,-7.277,0;16.1952,-6.9577,0;16.6964,-6.0924,0;15.3299,-6.4565,0;15.8311,-5.5912,0;14.4646,-5.9552,0;14.9658,-5.0899,0;13.5993,-5.454,0;14.1005,-4.5887,0;12.734,-4.9527,0;13.2352,-4.0874,0;11.8687,-4.4515,0;12.3699,-3.5862,0;11.0034,-3.9502,0;11.5046,-3.0849,0;10.1381,-3.449,0;10.6393,-2.5837,0;9.2728,-2.9477,0;9.774,-2.0824,0;8.4075,-2.4465,0;8.9087,-1.5812,0;7.5422,-1.9452,0;8.0434,-1.0799,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;-2.1673,1.7489,0;

Duplicates ChEBI190388

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190388.sdf

Formula	C₂₆H₄₂O₄
MW	418.62
InChIKey	ZISDTRGMDDVTKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	20
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.96
logP	7.4385
PSA	55.76
MR	128.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.20193
PM7_Total_Energy_ev	-4942.82888
PM7_Electronic_Energy_ev	-38038.1927
PM7_Dipole_Debye	1.44678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	546.14
PM7_COSMO_Volue_cubic_ang	578.27
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.8293445795088066
OPENEYE_Name	hexadecyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCCCCCCCCCCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3
InChI_3D	1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18+
AuxInfo	1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,1,7,2,8,26,3,4,5,6,9,28,27,29,30/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d9;s5;s6s11;s9s26;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;16.8098,-7.8917,0;.866,3.5104,0;17.3111,-7.0264,0;16.4458,-6.5251,0;15.5805,-6.0238,0;14.7152,-5.5226,0;13.8499,-5.0213,0;12.9846,-4.5201,0;12.1193,-4.0188,0;11.254,-3.5176,0;10.3887,-3.0163,0;9.5234,-2.5151,0;8.6581,-2.0138,0;7.7928,-1.5125,0;6.9275,-1.0113,0;6.0622,-.51,0;5.1969,-.0088,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;17.2425,-8.1423,0;16.3772,-7.641,0;16.5592,-8.3243,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;17.5617,-6.5937,0;17.7437,-7.277,0;16.1952,-6.9577,0;16.6964,-6.0924,0;15.3299,-6.4565,0;15.8311,-5.5912,0;14.4646,-5.9552,0;14.9658,-5.0899,0;13.5993,-5.454,0;14.1005,-4.5887,0;12.734,-4.9527,0;13.2352,-4.0874,0;11.8687,-4.4515,0;12.3699,-3.5862,0;11.0034,-3.9502,0;11.5046,-3.0849,0;10.1381,-3.449,0;10.6393,-2.5837,0;9.2728,-2.9477,0;9.774,-2.0824,0;8.4075,-2.4465,0;8.9087,-1.5812,0;7.5422,-1.9452,0;8.0434,-1.0799,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;-2.1673,1.7489,0;
Duplicates	ChEBI190388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190388.sdf