CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190600 (104536)

Formula C₂₆H₃₆O₄

MW 412.57

InChIKey PFIQXUYXVYYERO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 6.7514

PSA 80.92

MR 126.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.38258

PM7_Total_Energy_ev -4861.81946

PM7_Electronic_Energy_ev -44606.9239

PM7_Dipole_Debye 1.4317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 438.28

PM7_COSMO_Volue_cubic_ang 568.93

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.2876870687736477

OPENEYE_Name 5-[(~{Z})-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCC=CCCCCCCCCCc2cc(cc(c2)O)O

Canonical_SMILES Oc1cc(CCCCCCCCC/C=CCCCc2cc(O)cc(c2)O)cc(c1)O

InChI 1/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2

InChI_3D 1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2/b7-5-

AuxInfo 1/0/N:21,23,18,25,14,26,13,24,17,22,19,20,15,16,1,2,3,4,5,6,7,8,9,10,11,12,27,28,29,30/E:(15,16)(17,18)(23,24)(25,26)(27,28)(29,30)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;w13;s7;s8;s13;s14;s15s17;s16;s18;s20;s21;s22;s23;s24s25;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;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;s28;s29;s30;/rC:;-.8675,1.5027,0;-14.7159,-5.5238,0;-13.8484,-7.0265,0;.8675,1.5027,0;-15.5834,-7.0265,0;-.8675,.4975,0;-13.8484,-6.0213,0;.8675,.4975,0;0,2.0104,0;-15.5834,-6.0213,0;-14.7159,-7.5342,0;-4.3287,-1.5075,0;-5.1954,-1.0088,0;-1.7328,-.0038,0;-12.9831,-5.5201,0;-3.4634,-1.0063,0;-6.0607,-1.51,0;-2.5981,-.505,0;-12.1178,-5.0188,0;-6.926,-2.0113,0;-11.2525,-4.5176,0;-7.7913,-2.5126,0;-10.3872,-4.0163,0;-8.6566,-3.0138,0;-9.5219,-3.5151,0;1.7328,-.0038,0;0,3.0104,0;-16.4487,-5.5201,0;-14.7159,-8.5342,0;0,-.5,0;-1.3012,1.7514,0;-14.7159,-5.0238,0;-13.4147,-7.2753,0;1.3012,1.7514,0;-16.0172,-7.2753,0;-4.328,-2.0075,0;-5.1962,-.5088,0;-1.4822,-.4364,0;-1.9834,.4289,0;-13.2338,-5.0874,0;-12.7325,-5.9527,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-5.8101,-1.9427,0;-6.3114,-1.0774,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-12.3685,-4.5862,0;-11.8672,-5.4515,0;-6.6754,-2.4439,0;-7.1767,-1.5786,0;-11.5032,-4.0849,0;-11.0019,-4.9502,0;-7.5407,-2.9452,0;-8.042,-2.0799,0;-10.6379,-3.5837,0;-10.1366,-4.449,0;-8.406,-3.4465,0;-8.9073,-2.5812,0;-9.7726,-3.0824,0;-9.2713,-3.9477,0;2.1662,.2456,0;-.433,3.2604,0;-16.8821,-5.7695,0;-14.2829,-8.7842,0;

Duplicates ChEBI190600

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190600.sdf

Formula	C₂₆H₃₆O₄
MW	412.57
InChIKey	PFIQXUYXVYYERO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	6.7514
PSA	80.92
MR	126.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.38258
PM7_Total_Energy_ev	-4861.81946
PM7_Electronic_Energy_ev	-44606.9239
PM7_Dipole_Debye	1.4317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	438.28
PM7_COSMO_Volue_cubic_ang	568.93
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.2876870687736477
OPENEYE_Name	5-[(~{Z})-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCC=CCCCCCCCCCc2cc(cc(c2)O)O
Canonical_SMILES	Oc1cc(CCCCCCCCC/C=CCCCc2cc(O)cc(c2)O)cc(c1)O
InChI	1/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2
InChI_3D	1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2/b7-5-
AuxInfo	1/0/N:21,23,18,25,14,26,13,24,17,22,19,20,15,16,1,2,3,4,5,6,7,8,9,10,11,12,27,28,29,30/E:(15,16)(17,18)(23,24)(25,26)(27,28)(29,30)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;w13;s7;s8;s13;s14;s15s17;s16;s18;s20;s21;s22;s23;s24s25;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;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;s28;s29;s30;/rC:;-.8675,1.5027,0;-14.7159,-5.5238,0;-13.8484,-7.0265,0;.8675,1.5027,0;-15.5834,-7.0265,0;-.8675,.4975,0;-13.8484,-6.0213,0;.8675,.4975,0;0,2.0104,0;-15.5834,-6.0213,0;-14.7159,-7.5342,0;-4.3287,-1.5075,0;-5.1954,-1.0088,0;-1.7328,-.0038,0;-12.9831,-5.5201,0;-3.4634,-1.0063,0;-6.0607,-1.51,0;-2.5981,-.505,0;-12.1178,-5.0188,0;-6.926,-2.0113,0;-11.2525,-4.5176,0;-7.7913,-2.5126,0;-10.3872,-4.0163,0;-8.6566,-3.0138,0;-9.5219,-3.5151,0;1.7328,-.0038,0;0,3.0104,0;-16.4487,-5.5201,0;-14.7159,-8.5342,0;0,-.5,0;-1.3012,1.7514,0;-14.7159,-5.0238,0;-13.4147,-7.2753,0;1.3012,1.7514,0;-16.0172,-7.2753,0;-4.328,-2.0075,0;-5.1962,-.5088,0;-1.4822,-.4364,0;-1.9834,.4289,0;-13.2338,-5.0874,0;-12.7325,-5.9527,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-5.8101,-1.9427,0;-6.3114,-1.0774,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-12.3685,-4.5862,0;-11.8672,-5.4515,0;-6.6754,-2.4439,0;-7.1767,-1.5786,0;-11.5032,-4.0849,0;-11.0019,-4.9502,0;-7.5407,-2.9452,0;-8.042,-2.0799,0;-10.6379,-3.5837,0;-10.1366,-4.449,0;-8.406,-3.4465,0;-8.9073,-2.5812,0;-9.7726,-3.0824,0;-9.2713,-3.9477,0;2.1662,.2456,0;-.433,3.2604,0;-16.8821,-5.7695,0;-14.2829,-8.7842,0;
Duplicates	ChEBI190600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190600.sdf