CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188665 (102973)

Formula C₂₉H₄₈O₄

MW 460.7

InChIKey LTSJTDDQUOUKJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 10.19

logP 8.6959

PSA 66.76

MR 142.811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.60389

PM7_Total_Energy_ev -5393.13677

PM7_Electronic_Energy_ev -42436.51945

PM7_Dipole_Debye 2.42081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 607.47

PM7_COSMO_Volue_cubic_ang 647.38

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.0029959870113956

OPENEYE_Name icosyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3

InChI_3D 1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+

AuxInfo 1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,7,2,8,29,3,4,5,6,9,31,32,30,33/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;d9;s5;s6;s9s29;s1;s2;s3;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;s28;s28;s29;s29;s31;s32;/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;21.6376,-9.5326,0;20.7723,-9.0314,0;19.907,-8.5301,0;19.0417,-8.0289,0;18.1764,-7.5276,0;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;21.8882,-9.1,0;21.387,-9.9653,0;22.0702,-9.7833,0;20.5217,-9.464,0;21.0229,-8.5987,0;19.6564,-8.9628,0;20.1576,-8.0975,0;18.7911,-8.4615,0;19.2923,-7.5962,0;17.9258,-7.9603,0;18.427,-7.095,0;17.0605,-7.459,0;17.5617,-6.5937,0;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;-.433,3.2604,0;

Duplicates ChEBI188665

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188665.sdf

Formula	C₂₉H₄₈O₄
MW	460.7
InChIKey	LTSJTDDQUOUKJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	10.19
logP	8.6959
PSA	66.76
MR	142.811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.60389
PM7_Total_Energy_ev	-5393.13677
PM7_Electronic_Energy_ev	-42436.51945
PM7_Dipole_Debye	2.42081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	607.47
PM7_COSMO_Volue_cubic_ang	647.38
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.0029959870113956
OPENEYE_Name	icosyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3
InChI_3D	1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+
AuxInfo	1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,7,2,8,29,3,4,5,6,9,31,32,30,33/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;d9;s5;s6;s9s29;s1;s2;s3;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;s28;s28;s29;s29;s31;s32;/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;21.6376,-9.5326,0;20.7723,-9.0314,0;19.907,-8.5301,0;19.0417,-8.0289,0;18.1764,-7.5276,0;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;21.8882,-9.1,0;21.387,-9.9653,0;22.0702,-9.7833,0;20.5217,-9.464,0;21.0229,-8.5987,0;19.6564,-8.9628,0;20.1576,-8.0975,0;18.7911,-8.4615,0;19.2923,-7.5962,0;17.9258,-7.9603,0;18.427,-7.095,0;17.0605,-7.459,0;17.5617,-6.5937,0;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;-.433,3.2604,0;
Duplicates	ChEBI188665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188665.sdf