CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183481 (98294)

Formula C₂₇H₃₄O₄

MW 422.56

InChIKey LPIXSKJJCANUQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.94

logP 7.2879

PSA 56.51

MR 129.473

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.14621

PM7_Total_Energy_ev -4955.62579

PM7_Electronic_Energy_ev -46434.05081

PM7_Dipole_Debye 5.28723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 442.69

PM7_COSMO_Volue_cubic_ang 582.33

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.506948905987016

OPENEYE_Name (2-oxochromen-7-yl) (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES c1cc(cc2c1ccc(=O)o2)OC(=O)CCCCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2

InChI 1/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3

InChI_3D 1S/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-

AuxInfo 1/0/N:17,23,27,25,21,15,13,19,11,10,18,12,14,20,24,26,22,1,7,2,8,3,4,6,5,16,9,29,28,31,30/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;w10;;;w12;w13;;;s10s12;s11s13;s14;s15;s16;s17;s20;s21;s22s24;s23s25;d9;d16;s5s9;s6s16;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-7.8077,5.4823,0;-8.6722,4.9797,0;-6.0726,4.4875,0;-8.6662,2.9797,0;-5.2081,4.9901,0;-9.5307,2.4771,0;-.8705,2.5031,0;-9.5158,-2.5228,0;-6.9402,4.9849,0;-8.6692,3.9797,0;-4.3406,4.4927,0;-9.5277,1.4772,0;-1.738,3.0005,0;-9.5187,-1.5228,0;-3.4731,3.9953,0;-9.5247,.4772,0;-2.6056,3.4979,0;-9.5217,-.5228,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-7.8092,5.9823,0;-9.106,5.2284,0;-6.0711,3.9875,0;-8.2324,2.731,0;-5.2096,5.4901,0;-9.9645,2.7258,0;-9.0158,-2.5213,0;-10.0157,-2.5243,0;-9.5143,-3.0228,0;-7.1889,4.5512,0;-6.6915,5.4187,0;-8.1692,3.9812,0;-9.1692,3.9782,0;-4.5893,4.0589,0;-4.0919,4.9265,0;-9.0277,1.4787,0;-10.0277,1.4757,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-10.0187,-1.5243,0;-9.0187,-1.5213,0;-3.7218,3.5615,0;-3.2244,4.4291,0;-9.0247,.4787,0;-10.0247,.4757,0;-2.3569,3.9317,0;-2.8543,3.0641,0;-10.0217,-.5243,0;-9.0217,-.5213,0;

Duplicates ChEBI183481

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183481.sdf

Formula	C₂₇H₃₄O₄
MW	422.56
InChIKey	LPIXSKJJCANUQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.94
logP	7.2879
PSA	56.51
MR	129.473
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.14621
PM7_Total_Energy_ev	-4955.62579
PM7_Electronic_Energy_ev	-46434.05081
PM7_Dipole_Debye	5.28723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	442.69
PM7_COSMO_Volue_cubic_ang	582.33
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.506948905987016
OPENEYE_Name	(2-oxochromen-7-yl) (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	c1cc(cc2c1ccc(=O)o2)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2
InChI	1/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3
InChI_3D	1S/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
AuxInfo	1/0/N:17,23,27,25,21,15,13,19,11,10,18,12,14,20,24,26,22,1,7,2,8,3,4,6,5,16,9,29,28,31,30/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;w10;;;w12;w13;;;s10s12;s11s13;s14;s15;s16;s17;s20;s21;s22s24;s23s25;d9;d16;s5s9;s6s16;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-7.8077,5.4823,0;-8.6722,4.9797,0;-6.0726,4.4875,0;-8.6662,2.9797,0;-5.2081,4.9901,0;-9.5307,2.4771,0;-.8705,2.5031,0;-9.5158,-2.5228,0;-6.9402,4.9849,0;-8.6692,3.9797,0;-4.3406,4.4927,0;-9.5277,1.4772,0;-1.738,3.0005,0;-9.5187,-1.5228,0;-3.4731,3.9953,0;-9.5247,.4772,0;-2.6056,3.4979,0;-9.5217,-.5228,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-7.8092,5.9823,0;-9.106,5.2284,0;-6.0711,3.9875,0;-8.2324,2.731,0;-5.2096,5.4901,0;-9.9645,2.7258,0;-9.0158,-2.5213,0;-10.0157,-2.5243,0;-9.5143,-3.0228,0;-7.1889,4.5512,0;-6.6915,5.4187,0;-8.1692,3.9812,0;-9.1692,3.9782,0;-4.5893,4.0589,0;-4.0919,4.9265,0;-9.0277,1.4787,0;-10.0277,1.4757,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-10.0187,-1.5243,0;-9.0187,-1.5213,0;-3.7218,3.5615,0;-3.2244,4.4291,0;-9.0247,.4787,0;-10.0247,.4757,0;-2.3569,3.9317,0;-2.8543,3.0641,0;-10.0217,-.5243,0;-9.0217,-.5213,0;
Duplicates	ChEBI183481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183481.sdf