CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31872_s0 (9857)

Formula C₂₆H₄₁NO₃

MW 415.61

InChIKey GDEZZTBHSFKRJN-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.4249

PSA 69.56

MR 129.577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.01684

PM7_Total_Energy_ev -4818.5492

PM7_Electronic_Energy_ev -40369.39603

PM7_Dipole_Debye 6.18558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 521.11

PM7_COSMO_Volue_cubic_ang 584.37

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.8084463519313303

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E},10~{E},12~{R},13~{R},14~{E},16~{S})-13-hydroxy-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-octadeca-2,4,6,8,10,14-hexaenamide

SMILES C(=CC=CC(=CC(C)C(C(=CC(C)CC)C)O)C)C=CC=C(C(=O)NC(C)CO)C

Canonical_SMILES OC[C@@H](NC(=O)/C(=C/C=C/C=CC=CC(=C[C@H]([C@H](/C(=C/[C@H](CC)C)/C)O)C)C)/C)C

InChI 1/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:17,19,14,15,16,18,20,21,1,2,3,5,4,6,7,9,8,22,24,10,11,12,23,26,25,13,27,29,30,28/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s10;s11;s12;;;;;s17;;s8s18;s9s19s21;s12s23;s20s22;s13s26;d13;s22;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s29;s30;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-3.5,-.866,0;-3.634,1.634,0;-3,-1.7321,0;1.5,2.5981,0;-4.5,1.134,0;2.5,2.5981,0;-3.5,-2.5981,0;1,3.4641,0;-5.366,1.634,0;-1.634,2.634,0;-4.5,-1.866,0;-3.634,3.634,0;4,2.732,0;-2.634,2.634,0;4,.732,0;-4.5,-.866,0;-3.634,2.634,0;-4.5,.134,0;4,1.732,0;3,1.732,0;3,3.4641,0;4,-.268,0;-5.5,.134,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;-1.75,-.433,0;-1.75,-2.1651,0;1.25,1.299,0;-3.25,-.433,0;-3.201,1.384,0;-3.933,-2.3481,0;-3.067,-2.8481,0;-3.75,-3.0311,0;1.433,3.7141,0;.567,3.2141,0;.75,3.8971,0;-5.616,1.201,0;-5.116,2.067,0;-5.799,1.884,0;-1.634,3.134,0;-1.634,2.134,0;-1.134,2.634,0;-4,-1.866,0;-5,-1.866,0;-4.5,-2.366,0;-4.134,3.634,0;-3.134,3.634,0;-3.634,4.134,0;4.5,2.732,0;3.5,2.732,0;4,3.232,0;-2.634,2.134,0;-2.634,3.134,0;3.5,.732,0;4.5,.732,0;-5,-.866,0;-4.134,2.634,0;-4,.134,0;4.5,1.732,0;2.75,1.299,0;3.567,-.518,0;-5.75,-.299,0;

Duplicates ChEBI31872_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31872_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31872_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31872_s0.sdf

Formula	C₂₆H₄₁NO₃
MW	415.61
InChIKey	GDEZZTBHSFKRJN-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.4249
PSA	69.56
MR	129.577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.01684
PM7_Total_Energy_ev	-4818.5492
PM7_Electronic_Energy_ev	-40369.39603
PM7_Dipole_Debye	6.18558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	521.11
PM7_COSMO_Volue_cubic_ang	584.37
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.8084463519313303
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E},10~{E},12~{R},13~{R},14~{E},16~{S})-13-hydroxy-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-octadeca-2,4,6,8,10,14-hexaenamide
SMILES	C(=CC=CC(=CC(C)C(C(=CC(C)CC)C)O)C)C=CC=C(C(=O)NC(C)CO)C
Canonical_SMILES	OC[C@@H](NC(=O)/C(=C/C=C/C=CC=CC(=C[C@H]([C@H](/C(=C/[C@H](CC)C)/C)O)C)C)/C)C
InChI	1/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:17,19,14,15,16,18,20,21,1,2,3,5,4,6,7,9,8,22,24,10,11,12,23,26,25,13,27,29,30,28/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s10;s11;s12;;;;;s17;;s8s18;s9s19s21;s12s23;s20s22;s13s26;d13;s22;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s29;s30;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-3.5,-.866,0;-3.634,1.634,0;-3,-1.7321,0;1.5,2.5981,0;-4.5,1.134,0;2.5,2.5981,0;-3.5,-2.5981,0;1,3.4641,0;-5.366,1.634,0;-1.634,2.634,0;-4.5,-1.866,0;-3.634,3.634,0;4,2.732,0;-2.634,2.634,0;4,.732,0;-4.5,-.866,0;-3.634,2.634,0;-4.5,.134,0;4,1.732,0;3,1.732,0;3,3.4641,0;4,-.268,0;-5.5,.134,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;-1.75,-.433,0;-1.75,-2.1651,0;1.25,1.299,0;-3.25,-.433,0;-3.201,1.384,0;-3.933,-2.3481,0;-3.067,-2.8481,0;-3.75,-3.0311,0;1.433,3.7141,0;.567,3.2141,0;.75,3.8971,0;-5.616,1.201,0;-5.116,2.067,0;-5.799,1.884,0;-1.634,3.134,0;-1.634,2.134,0;-1.134,2.634,0;-4,-1.866,0;-5,-1.866,0;-4.5,-2.366,0;-4.134,3.634,0;-3.134,3.634,0;-3.634,4.134,0;4.5,2.732,0;3.5,2.732,0;4,3.232,0;-2.634,2.134,0;-2.634,3.134,0;3.5,.732,0;4.5,.732,0;-5,-.866,0;-4.134,2.634,0;-4,.134,0;4.5,1.732,0;2.75,1.299,0;3.567,-.518,0;-5.75,-.299,0;
Duplicates	ChEBI31872_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31872_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31872_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31872_s0.sdf