CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187120_s0 (101566)

Formula C₃₇H₅₄O₆

MW 594.83

InChIKey WQODVCURNLADTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.54

logP 9.3735

PSA 78.9

MR 177.715

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.54667

PM7_Total_Energy_ev -7046.10084

PM7_Electronic_Energy_ev -83557.11552

PM7_Dipole_Debye 2.82555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 582.36

PM7_COSMO_Volue_cubic_ang 836.27

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.303182126955132

OPENEYE_Name [(2~{R})-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxo-pent-3-enyl)chroman-7-yl]methyl (9~{E},12~{E})-octadeca-9,12-dienoate

SMILES c1c(c(c2c(c1OC)CCC(O2)(C)CC(=O)C=C(C)C)C=O)COC(=O)CCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@@](CC2)(C)CC(=O)C=C(C)C

InChI 1/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3

InChI_3D 1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+/t37-/m1/s1

AuxInfo 1/0/N:22,19,20,21,23,30,34,31,26,11,9,25,10,12,27,32,35,37,36,33,29,16,17,8,1,28,7,24,13,4,14,3,2,6,15,5,18,38,39,40,42,43,41/E:(2,3)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;;;w9;w10;d8;s8;;s3;s16;s17;s13;s13;s18;;;s4;s9s10;s11;s12;s14s18;s15;s22;s26;s27;s29;s30s31;s32;s33;s35s36;d7;d14;d15;s5s18;s6s23;s15s24;s1;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;.8676,2.5138,0;6.829,1.2853,0;-11.2778,7.4719,0;-9.5427,6.4771,0;-12.1423,6.9693,0;-9.5397,5.4771,0;7.8134,1.1096,0;6.1847,.5205,0;-2.5996,1.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.1536,.1693,0;8.4577,1.8744,0;4.0803,2.6462,0;-12.1273,1.9694,0;.0012,-1.9973,0;-.8675,1.5031,0;-10.4102,6.9745,0;-12.1393,5.9693,0;-8.6722,4.9797,0;5.2002,.6961,0;-3.4671,1.9953,0;-12.1303,2.9694,0;-12.1363,4.9694,0;-7.8047,4.4823,0;-4.3346,2.4927,0;-12.1333,3.9694,0;-6.9372,3.9849,0;-5.2021,2.9901,0;-6.0696,3.4875,0;1.7335,3.0141,0;6.5248,-.4199,0;-2.5966,.4979,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.735,2.0005,0;-.4327,-.2506,0;.4345,2.7636,0;6.6589,1.7554,0;-11.2793,7.9719,0;-9.1105,6.7284,0;-12.576,7.218,0;-9.972,5.2258,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;7.6834,-.0008,0;8.6238,.3394,0;8.3237,-.3009,0;8.8401,1.5523,0;8.7799,2.2568,0;8.0754,2.1966,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;-11.6273,1.9709,0;-12.6273,1.9679,0;-12.1258,1.4694,0;.251,-2.4305,0;-.2486,-1.5642,0;-.432,-2.2471,0;-1.1162,1.0693,0;-.6188,1.9369,0;-10.1615,7.4083,0;-10.6589,6.5408,0;-11.6393,5.9708,0;-12.6393,5.9678,0;-8.4235,5.4135,0;-8.9209,4.546,0;5.1124,.2039,0;5.288,1.1883,0;-3.7158,1.5616,0;-3.2184,2.4291,0;-12.6303,2.9679,0;-11.6303,2.9709,0;-11.6363,4.9709,0;-12.6363,4.9679,0;-7.556,4.9161,0;-8.0534,4.0486,0;-4.5833,2.059,0;-4.0859,2.9265,0;-12.6333,3.9679,0;-11.6333,3.9709,0;-6.6885,4.4187,0;-7.1859,3.5512,0;-5.4508,2.5564,0;-4.9534,3.4239,0;-5.8209,3.9213,0;-6.3183,3.0538,0;

Duplicates ChEBI187120_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187120_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187120_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187120_s0.sdf

Formula	C₃₇H₅₄O₆
MW	594.83
InChIKey	WQODVCURNLADTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.54
logP	9.3735
PSA	78.9
MR	177.715
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.54667
PM7_Total_Energy_ev	-7046.10084
PM7_Electronic_Energy_ev	-83557.11552
PM7_Dipole_Debye	2.82555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	582.36
PM7_COSMO_Volue_cubic_ang	836.27
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.303182126955132
OPENEYE_Name	[(2~{R})-8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxo-pent-3-enyl)chroman-7-yl]methyl (9~{E},12~{E})-octadeca-9,12-dienoate
SMILES	c1c(c(c2c(c1OC)CCC(O2)(C)CC(=O)C=C(C)C)C=O)COC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@@](CC2)(C)CC(=O)C=C(C)C
InChI	1/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3
InChI_3D	1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+/t37-/m1/s1
AuxInfo	1/0/N:22,19,20,21,23,30,34,31,26,11,9,25,10,12,27,32,35,37,36,33,29,16,17,8,1,28,7,24,13,4,14,3,2,6,15,5,18,38,39,40,42,43,41/E:(2,3)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;;;w9;w10;d8;s8;;s3;s16;s17;s13;s13;s18;;;s4;s9s10;s11;s12;s14s18;s15;s22;s26;s27;s29;s30s31;s32;s33;s35s36;d7;d14;d15;s5s18;s6s23;s15s24;s1;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;.8676,2.5138,0;6.829,1.2853,0;-11.2778,7.4719,0;-9.5427,6.4771,0;-12.1423,6.9693,0;-9.5397,5.4771,0;7.8134,1.1096,0;6.1847,.5205,0;-2.5996,1.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.1536,.1693,0;8.4577,1.8744,0;4.0803,2.6462,0;-12.1273,1.9694,0;.0012,-1.9973,0;-.8675,1.5031,0;-10.4102,6.9745,0;-12.1393,5.9693,0;-8.6722,4.9797,0;5.2002,.6961,0;-3.4671,1.9953,0;-12.1303,2.9694,0;-12.1363,4.9694,0;-7.8047,4.4823,0;-4.3346,2.4927,0;-12.1333,3.9694,0;-6.9372,3.9849,0;-5.2021,2.9901,0;-6.0696,3.4875,0;1.7335,3.0141,0;6.5248,-.4199,0;-2.5966,.4979,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.735,2.0005,0;-.4327,-.2506,0;.4345,2.7636,0;6.6589,1.7554,0;-11.2793,7.9719,0;-9.1105,6.7284,0;-12.576,7.218,0;-9.972,5.2258,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;7.6834,-.0008,0;8.6238,.3394,0;8.3237,-.3009,0;8.8401,1.5523,0;8.7799,2.2568,0;8.0754,2.1966,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;-11.6273,1.9709,0;-12.6273,1.9679,0;-12.1258,1.4694,0;.251,-2.4305,0;-.2486,-1.5642,0;-.432,-2.2471,0;-1.1162,1.0693,0;-.6188,1.9369,0;-10.1615,7.4083,0;-10.6589,6.5408,0;-11.6393,5.9708,0;-12.6393,5.9678,0;-8.4235,5.4135,0;-8.9209,4.546,0;5.1124,.2039,0;5.288,1.1883,0;-3.7158,1.5616,0;-3.2184,2.4291,0;-12.6303,2.9679,0;-11.6303,2.9709,0;-11.6363,4.9709,0;-12.6363,4.9679,0;-7.556,4.9161,0;-8.0534,4.0486,0;-4.5833,2.059,0;-4.0859,2.9265,0;-12.6333,3.9679,0;-11.6333,3.9709,0;-6.6885,4.4187,0;-7.1859,3.5512,0;-5.4508,2.5564,0;-4.9534,3.4239,0;-5.8209,3.9213,0;-6.3183,3.0538,0;
Duplicates	ChEBI187120_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187120_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187120_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187120_s0.sdf