CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187318_t0 (2529218)

Formula C₂₆H₃₉NO₄

MW 429.6

InChIKey DTEYUTSIFZFTBT-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.8475

PSA 71.81

MR 130.161

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.38755

PM7_Total_Energy_ev -5086.22054

PM7_Electronic_Energy_ev -47002.0938

PM7_Dipole_Debye 1.40456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 474.78

PM7_COSMO_Volue_cubic_ang 588.82

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.181002872242647

OPENEYE_Name 2-[(2~{E},5~{E},7~{E},9~{R},10~{R},11~{E})-7-ethyl-10-hydroxy-3,9,11-trimethyl-trideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-pyridin-4-ol

SMILES c1(c(c(c(nc1CC=C(C)CC=CC(=CC(C)C(C(=CC)C)O)CC)OC)OC)O)C

Canonical_SMILES CC/C(=C[C@H]([C@H](/C(=C/C)/C)O)C)/C=C/C/C(=C/Cc1nc(OC)c(c(c1C)O)OC)/C

InChI 1/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-14,16,19,23,28H,10,12,15H2,1-8H3,(H,27,29)/f/h29H

InChI_3D 1S/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-14,16,19,23,28H,10,12,15H2,1-8H3,(H,27,29)/b13-11+,17-14+,18-9+,21-16+/t19-,23+/m1/s1

AuxInfo 1/1/N:15,18,17,16,19,14,20,21,9,24,7,23,6,10,22,8,13,12,25,1,11,4,26,2,3,5,27,29,28,30,31/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;w6;;;;s6w8;w9;w10;s1;s9;s12;s13;;;;;s4s10;s7s13;s11s18;s8s19;s12s25;d4s5;s2;s26;s3s20;s5s21;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8793,5.5027,0;-.8764,4.5027,0;.8527,5.5078,0;4.3139,6.518,0;-2.6025,2.4976,0;-.0148,6.0052,0;3.4464,7.0155,0;-2.6054,3.4976,0;-1.7328,-.0038,0;4.3168,5.518,0;3.4434,8.0154,0;-3.4729,3.995,0;-.0207,8.0052,0;2.2198,5.1458,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-1.7409,4.0001,0;-.0177,7.0052,0;1.7173,6.0103,0;2.5818,6.5129,0;0,2.0104,0;0,-1,0;2.0793,7.3774,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3131,5.7514,0;-.4426,4.254,0;.8542,5.0078,0;4.7462,6.7693,0;-3.0348,2.2463,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;3.8168,5.5165,0;4.8168,5.5195,0;4.3183,5.018,0;3.9434,8.0169,0;2.9434,8.014,0;3.442,8.5154,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-3.9067,4.2437,0;.4793,8.0067,0;-.5207,8.0038,0;-.0221,8.5052,0;2.6521,5.3971,0;1.7876,4.8945,0;2.4711,4.7135,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.9922,4.4324,0;-1.4896,3.5679,0;.4823,7.0067,0;-.5177,7.0038,0;1.466,6.4426,0;2.8331,6.0806,0;-.433,-1.25,0;1.5793,7.376,0;

Duplicates CHEMBL5187318_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t0.sdf

Formula	C₂₆H₃₉NO₄
MW	429.6
InChIKey	DTEYUTSIFZFTBT-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.8475
PSA	71.81
MR	130.161
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.38755
PM7_Total_Energy_ev	-5086.22054
PM7_Electronic_Energy_ev	-47002.0938
PM7_Dipole_Debye	1.40456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	474.78
PM7_COSMO_Volue_cubic_ang	588.82
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.181002872242647
OPENEYE_Name	2-[(2~{E},5~{E},7~{E},9~{R},10~{R},11~{E})-7-ethyl-10-hydroxy-3,9,11-trimethyl-trideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-pyridin-4-ol
SMILES	c1(c(c(c(nc1CC=C(C)CC=CC(=CC(C)C(C(=CC)C)O)CC)OC)OC)O)C
Canonical_SMILES	CC/C(=C[C@H]([C@H](/C(=C/C)/C)O)C)/C=C/C/C(=C/Cc1nc(OC)c(c(c1C)O)OC)/C
InChI	1/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-14,16,19,23,28H,10,12,15H2,1-8H3,(H,27,29)/f/h29H
InChI_3D	1S/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-14,16,19,23,28H,10,12,15H2,1-8H3,(H,27,29)/b13-11+,17-14+,18-9+,21-16+/t19-,23+/m1/s1
AuxInfo	1/1/N:15,18,17,16,19,14,20,21,9,24,7,23,6,10,22,8,13,12,25,1,11,4,26,2,3,5,27,29,28,30,31/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;w6;;;;s6w8;w9;w10;s1;s9;s12;s13;;;;;s4s10;s7s13;s11s18;s8s19;s12s25;d4s5;s2;s26;s3s20;s5s21;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8793,5.5027,0;-.8764,4.5027,0;.8527,5.5078,0;4.3139,6.518,0;-2.6025,2.4976,0;-.0148,6.0052,0;3.4464,7.0155,0;-2.6054,3.4976,0;-1.7328,-.0038,0;4.3168,5.518,0;3.4434,8.0154,0;-3.4729,3.995,0;-.0207,8.0052,0;2.2198,5.1458,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-1.7409,4.0001,0;-.0177,7.0052,0;1.7173,6.0103,0;2.5818,6.5129,0;0,2.0104,0;0,-1,0;2.0793,7.3774,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3131,5.7514,0;-.4426,4.254,0;.8542,5.0078,0;4.7462,6.7693,0;-3.0348,2.2463,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;3.8168,5.5165,0;4.8168,5.5195,0;4.3183,5.018,0;3.9434,8.0169,0;2.9434,8.014,0;3.442,8.5154,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-3.9067,4.2437,0;.4793,8.0067,0;-.5207,8.0038,0;-.0221,8.5052,0;2.6521,5.3971,0;1.7876,4.8945,0;2.4711,4.7135,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.9922,4.4324,0;-1.4896,3.5679,0;.4823,7.0067,0;-.5177,7.0038,0;1.466,6.4426,0;2.8331,6.0806,0;-.433,-1.25,0;1.5793,7.376,0;
Duplicates	CHEMBL5187318_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t0.sdf