CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191987 (105688)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey SXXOKKBSVARFFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.87

logP 8.2101

PSA 46.53

MR 131.174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.98376

PM7_Total_Energy_ev -4798.08693

PM7_Electronic_Energy_ev -36902.49254

PM7_Dipole_Debye 1.23724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 557.87

PM7_COSMO_Volue_cubic_ang 589.58

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.934482855143457

OPENEYE_Name octadecyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O

InChI 1/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3

InChI_3D 1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+

AuxInfo 1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,7,3,4,8,27,5,6,9,29,28,30/E:(18,19)(21,22)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;d9;s6;s9s27;s1;s2;s3;s4;s7;s8;s10;s10;s10;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;s27;s27;s29;/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;.866,-2.5,0;17.3205,6,0;16.4545,5.5,0;15.5885,5,0;14.7224,4.5,0;13.8564,4,0;12.9904,3.5,0;12.1244,3,0;11.2583,2.5,0;10.3923,2,0;9.5263,1.5,0;8.6603,1,0;7.7942,.5,0;6.9282,0,0;6.0622,-.5,0;5.1962,-1,0;4.3301,-1.5,0;3.4641,-2,0;2.5981,-2.5,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-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;17.5705,5.567,0;17.0705,6.433,0;17.7535,6.25,0;16.2045,5.933,0;16.7045,5.067,0;15.3385,5.433,0;15.8385,4.567,0;14.4724,4.933,0;14.9724,4.067,0;13.6064,4.433,0;14.1064,3.567,0;12.7404,3.933,0;13.2404,3.067,0;11.8744,3.433,0;12.3744,2.567,0;11.0083,2.933,0;11.5083,2.067,0;10.1423,2.433,0;10.6423,1.567,0;9.2763,1.933,0;9.7763,1.067,0;8.4103,1.433,0;8.9103,.567,0;7.5442,.933,0;8.0442,.067,0;6.6782,.433,0;7.1782,-.433,0;5.8122,-.067,0;6.3122,-.933,0;4.9462,-.567,0;5.4462,-1.433,0;4.0801,-1.067,0;4.5801,-1.933,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;-.433,3.2604,0;

Duplicates ChEBI191987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191987.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	SXXOKKBSVARFFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.87
logP	8.2101
PSA	46.53
MR	131.174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.98376
PM7_Total_Energy_ev	-4798.08693
PM7_Electronic_Energy_ev	-36902.49254
PM7_Dipole_Debye	1.23724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	557.87
PM7_COSMO_Volue_cubic_ang	589.58
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.934482855143457
OPENEYE_Name	octadecyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O
InChI	1/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3
InChI_3D	1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
AuxInfo	1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,7,3,4,8,27,5,6,9,29,28,30/E:(18,19)(21,22)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;d9;s6;s9s27;s1;s2;s3;s4;s7;s8;s10;s10;s10;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;s27;s27;s29;/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;.866,-2.5,0;17.3205,6,0;16.4545,5.5,0;15.5885,5,0;14.7224,4.5,0;13.8564,4,0;12.9904,3.5,0;12.1244,3,0;11.2583,2.5,0;10.3923,2,0;9.5263,1.5,0;8.6603,1,0;7.7942,.5,0;6.9282,0,0;6.0622,-.5,0;5.1962,-1,0;4.3301,-1.5,0;3.4641,-2,0;2.5981,-2.5,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-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;17.5705,5.567,0;17.0705,6.433,0;17.7535,6.25,0;16.2045,5.933,0;16.7045,5.067,0;15.3385,5.433,0;15.8385,4.567,0;14.4724,4.933,0;14.9724,4.067,0;13.6064,4.433,0;14.1064,3.567,0;12.7404,3.933,0;13.2404,3.067,0;11.8744,3.433,0;12.3744,2.567,0;11.0083,2.933,0;11.5083,2.067,0;10.1423,2.433,0;10.6423,1.567,0;9.2763,1.933,0;9.7763,1.067,0;8.4103,1.433,0;8.9103,.567,0;7.5442,.933,0;8.0442,.067,0;6.6782,.433,0;7.1782,-.433,0;5.8122,-.067,0;6.3122,-.933,0;4.9462,-.567,0;5.4462,-1.433,0;4.0801,-1.067,0;4.5801,-1.933,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;-.433,3.2604,0;
Duplicates	ChEBI191987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191987.sdf