CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05076 (5335)

Formula C₂₆H₃₃NO₂

MW 391.55

InChIKey AKJHMTWEGVYYSE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 6.9353

PSA 49.33

MR 124.56

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.99736

PM7_Total_Energy_ev -4415.4842

PM7_Electronic_Energy_ev -36218.3562

PM7_Dipole_Debye 6.96816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 465.16

PM7_COSMO_Volue_cubic_ang 526.65

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.6903116966580978

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-~{N}-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

SMILES c1cc(ccc1NC(=O)C=C(C=CC=C(C=CC2=C(CCCC2(C)C)C)C)C)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI 1/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

AuxInfo 1/1/N:23,24,22,25,26,11,19,13,12,18,10,1,2,3,4,9,20,14,15,16,8,5,6,7,17,21,27,29,28/E:(4,5)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;w9;;w11;s11;;s10w13;s12w14;s14;s8;s18;s19;s7s20;s8;s15;s16;s21;s21;s5s17;d17;s6;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7.5777,-3.625,0;-8.4445,-4.1238,0;-6.0622,-4.5,0;-5.1962,-4,0;-3.4641,-3,0;-2.5981,-2.5,0;-3.4641,-4,0;-1.7321,-1,0;-4.3301,-4.5,0;-2.5981,-1.5,0;-.866,-1.5,0;-9.3127,-3.6275,0;-9.3142,-2.6223,0;-8.4474,-2.1134,0;-7.5792,-2.6198,0;-8.443,-5.1238,0;-4.3301,-5.5,0;-3.4641,-1,0;-6.5945,-2.794,0;-6.9766,-.9768,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0622,-5,0;-5.1962,-3.5,0;-3.8971,-2.75,0;-2.1651,-2.75,0;-3.0311,-4.25,0;-1.7321,-.5,0;-9.8053,-3.5419,0;-9.4821,-4.0979,0;-9.4877,-2.1534,0;-9.8063,-2.7108,0;-8.1258,-1.7305,0;-8.7701,-1.7314,0;-8.943,-5.1245,0;-7.943,-5.123,0;-8.4423,-5.6238,0;-4.8301,-5.5,0;-3.8301,-5.5,0;-4.3301,-6,0;-3.2141,-.567,0;-3.7141,-1.433,0;-3.8971,-.75,0;-6.6815,-3.2863,0;-6.5074,-2.3016,0;-6.1021,-2.881,0;-6.5071,-1.149,0;-7.446,-.8047,0;-6.8044,-.5074,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates DB05076

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05076.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05076.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05076.sdf

Formula	C₂₆H₃₃NO₂
MW	391.55
InChIKey	AKJHMTWEGVYYSE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	6.9353
PSA	49.33
MR	124.56
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.99736
PM7_Total_Energy_ev	-4415.4842
PM7_Electronic_Energy_ev	-36218.3562
PM7_Dipole_Debye	6.96816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	465.16
PM7_COSMO_Volue_cubic_ang	526.65
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.6903116966580978
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-~{N}-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILES	c1cc(ccc1NC(=O)C=C(C=CC=C(C=CC2=C(CCCC2(C)C)C)C)C)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChI	1/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
AuxInfo	1/1/N:23,24,22,25,26,11,19,13,12,18,10,1,2,3,4,9,20,14,15,16,8,5,6,7,17,21,27,29,28/E:(4,5)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;w9;;w11;s11;;s10w13;s12w14;s14;s8;s18;s19;s7s20;s8;s15;s16;s21;s21;s5s17;d17;s6;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7.5777,-3.625,0;-8.4445,-4.1238,0;-6.0622,-4.5,0;-5.1962,-4,0;-3.4641,-3,0;-2.5981,-2.5,0;-3.4641,-4,0;-1.7321,-1,0;-4.3301,-4.5,0;-2.5981,-1.5,0;-.866,-1.5,0;-9.3127,-3.6275,0;-9.3142,-2.6223,0;-8.4474,-2.1134,0;-7.5792,-2.6198,0;-8.443,-5.1238,0;-4.3301,-5.5,0;-3.4641,-1,0;-6.5945,-2.794,0;-6.9766,-.9768,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0622,-5,0;-5.1962,-3.5,0;-3.8971,-2.75,0;-2.1651,-2.75,0;-3.0311,-4.25,0;-1.7321,-.5,0;-9.8053,-3.5419,0;-9.4821,-4.0979,0;-9.4877,-2.1534,0;-9.8063,-2.7108,0;-8.1258,-1.7305,0;-8.7701,-1.7314,0;-8.943,-5.1245,0;-7.943,-5.123,0;-8.4423,-5.6238,0;-4.8301,-5.5,0;-3.8301,-5.5,0;-4.3301,-6,0;-3.2141,-.567,0;-3.7141,-1.433,0;-3.8971,-.75,0;-6.6815,-3.2863,0;-6.5074,-2.3016,0;-6.1021,-2.881,0;-6.5071,-1.149,0;-7.446,-.8047,0;-6.8044,-.5074,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	DB05076
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05076.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05076.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05076.sdf