CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31876_s0 (9861)

Formula C₂₅H₄₁NO₄

MW 419.6

InChIKey GADFOYPOADGIMS-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.2296

PSA 89.79

MR 126.406

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.20146

PM7_Total_Energy_ev -4991.47003

PM7_Electronic_Energy_ev -48378.5971

PM7_Dipole_Debye 6.55481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 445.95

PM7_COSMO_Volue_cubic_ang 588.13

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.504685492926117

OPENEYE_Name (2~{E},4~{E},7~{S},8~{E},10~{E},12~{R},13~{R},14~{E})-7,13-dihydroxy-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-heptadeca-2,4,8,10,14-pentaenamide

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

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

InChI 1/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/b9-8+,13-12+,18-15+,19-10+,20-14+/t21-,22+,23+,24+/m1/s1

AuxInfo 1/1/N:16,17,13,12,14,15,18,1,4,2,19,3,5,7,6,20,22,9,8,10,21,25,23,24,11,26,28,29,30,27/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;w3;;;w2;s3w6;w7;s8;s8;s9;s10;;;;;s4;;s6s15;s7s16s17;s5s19;s10s21;s18s20;s11s25;d11;s20;s23;s24;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;-.5,-.866,0;.5,4.3301,0;-.5,.866,0;1,3.4641,0;.5,6.0622,0;-3,5.1962,0;0,-1.7321,0;1,5.1962,0;-2.5,6.0622,0;-.5,-2.5981,0;1,-1.7321,0;2,5.1962,0;-3,6.9282,0;-.5,7.0622,0;-4,4.1962,0;-5,5.1962,0;-1.134,-3.9641,0;0,1.7321,0;-2.866,-2.9641,0;-.5,6.0622,0;-4,5.1962,0;.5,2.5981,0;-1.5,6.0622,0;-2,-3.4641,0;-1.5,-2.5981,0;0,-3.4641,0;-3.7321,-2.4641,0;-.366,3.0981,0;-1.5,5.0622,0;.5,0,0;-1,-.866,0;0,4.3301,0;-1,.866,0;1.5,3.4641,0;.75,6.4952,0;-2.75,4.7631,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;2,5.6962,0;2,4.6962,0;2.5,5.1962,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.25,7.3612,0;0,7.0622,0;-.5,7.5622,0;-1,7.0622,0;-4.5,4.1962,0;-3.5,4.1962,0;-4,3.6962,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-1.384,-4.3971,0;-.884,-3.5311,0;-.701,-4.2141,0;.433,1.4821,0;-.433,1.9821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-.5,5.5622,0;-4,5.6962,0;.933,2.3481,0;-1.5,6.5622,0;-2.25,-3.8971,0;-1.75,-2.1651,0;-3.7321,-1.9641,0;-.799,2.8481,0;-1.067,4.8122,0;

Duplicates ChEBI31876_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31876_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31876_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31876_s0.sdf

Formula	C₂₅H₄₁NO₄
MW	419.6
InChIKey	GADFOYPOADGIMS-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.2296
PSA	89.79
MR	126.406
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.20146
PM7_Total_Energy_ev	-4991.47003
PM7_Electronic_Energy_ev	-48378.5971
PM7_Dipole_Debye	6.55481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	445.95
PM7_COSMO_Volue_cubic_ang	588.13
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.504685492926117
OPENEYE_Name	(2~{E},4~{E},7~{S},8~{E},10~{E},12~{R},13~{R},14~{E})-7,13-dihydroxy-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-heptadeca-2,4,8,10,14-pentaenamide
SMILES	C(=CCC(C=CC(=CC(C)C(C(=CC(C)C)C)O)C)O)C=C(C(=O)NC(C)CO)C
Canonical_SMILES	OC[C@@H](NC(=O)/C(=C/C=C/C[C@@H](/C=C/C(=C/[C@H]([C@H](/C(=C/C(C)C)/C)O)C)/C)O)/C)C
InChI	1/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/b9-8+,13-12+,18-15+,19-10+,20-14+/t21-,22+,23+,24+/m1/s1
AuxInfo	1/1/N:16,17,13,12,14,15,18,1,4,2,19,3,5,7,6,20,22,9,8,10,21,25,23,24,11,26,28,29,30,27/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;w3;;;w2;s3w6;w7;s8;s8;s9;s10;;;;;s4;;s6s15;s7s16s17;s5s19;s10s21;s18s20;s11s25;d11;s20;s23;s24;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;-.5,-.866,0;.5,4.3301,0;-.5,.866,0;1,3.4641,0;.5,6.0622,0;-3,5.1962,0;0,-1.7321,0;1,5.1962,0;-2.5,6.0622,0;-.5,-2.5981,0;1,-1.7321,0;2,5.1962,0;-3,6.9282,0;-.5,7.0622,0;-4,4.1962,0;-5,5.1962,0;-1.134,-3.9641,0;0,1.7321,0;-2.866,-2.9641,0;-.5,6.0622,0;-4,5.1962,0;.5,2.5981,0;-1.5,6.0622,0;-2,-3.4641,0;-1.5,-2.5981,0;0,-3.4641,0;-3.7321,-2.4641,0;-.366,3.0981,0;-1.5,5.0622,0;.5,0,0;-1,-.866,0;0,4.3301,0;-1,.866,0;1.5,3.4641,0;.75,6.4952,0;-2.75,4.7631,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;2,5.6962,0;2,4.6962,0;2.5,5.1962,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.25,7.3612,0;0,7.0622,0;-.5,7.5622,0;-1,7.0622,0;-4.5,4.1962,0;-3.5,4.1962,0;-4,3.6962,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-1.384,-4.3971,0;-.884,-3.5311,0;-.701,-4.2141,0;.433,1.4821,0;-.433,1.9821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-.5,5.5622,0;-4,5.6962,0;.933,2.3481,0;-1.5,6.5622,0;-2.25,-3.8971,0;-1.75,-2.1651,0;-3.7321,-1.9641,0;-.799,2.8481,0;-1.067,4.8122,0;
Duplicates	ChEBI31876_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31876_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31876_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31876_s0.sdf