CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189387_s0_t0 (103624)

Formula C₂₆H₄₁NO₅

MW 447.61

InChIKey KCCAZFOVTBAVFU-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 5.2645

PSA 88.16

MR 128.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.19333

PM7_Total_Energy_ev -5409.41302

PM7_Electronic_Energy_ev -51181.15725

PM7_Dipole_Debye 3.7433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 493.54

PM7_COSMO_Volue_cubic_ang 616.19

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 2.580805149539015

OPENEYE_Name (3~{S},4~{E},6~{Z})-~{N}-[(5~{R})-5-ethyl-5-methyl-2-oxo-3-furyl]-3-hydroxy-8-[(2~{R},3~{R})-3-nonyloxiran-2-yl]octa-4,6-dienamide

SMILES C1=C(C(=O)OC1(C)CC)NC(=O)CC(C=CC=CCC2C(O2)CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@H]1O[C@@H]1C/C=CC=C[C@H](CC(=O)NC1=C[C@@](OC1=O)(C)CC)O

InChI 1/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29)/b14-11-,15-12+/t20-,22-,23-,26-/m1/s1

AuxInfo 1/1/N:14,13,12,19,18,21,23,25,24,22,4,5,20,6,7,17,15,16,1,26,2,10,9,8,3,11,27,32,29,28,31,30/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;w4;w5;;;s9;s1;s11;;;s6s9;s8;s10;s11s13;s14;s17;s19;s20;s21;s22;s23s24;s7s16;s2s8;d3;d8;s3s11;s9s10;s26;s1;s4;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7512,-2.1072,0;-5.3457,-3.0213,0;-6.7456,-2.0014,0;-4.3513,-3.1271,0;-2.5847,-.7024,0;-7.8608,.5123,0;-7.0308,1.0701,0;.3118,.9518,0;1.1884,2.4664,0;2.1375,.1352,0;-1.7233,8.3386,0;-7.1511,-1.0873,0;-3.1736,-1.5107,0;-6.4411,1.8777,0;1.2246,.5435,0;-2.313,7.531,0;-5.8514,2.6853,0;-2.9028,6.7234,0;-5.2617,3.4929,0;-3.4925,5.9158,0;-4.6719,4.3005,0;-4.0822,5.1081,0;-3.7624,-2.3189,0;-1.5903,-.8082,0;-2.2592,1.2604,0;-2.9903,.2117,0;-.5007,1.5426,0;-7.9301,1.5118,0;-2.9542,-2.9077,0;.2934,-.4049,0;-5.4568,-1.7031,0;-5.6401,-3.4254,0;-7.04,-2.4055,0;-4.1485,-3.5842,0;-8.3461,.3918,0;-6.6842,.7097,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;2.3416,.5916,0;1.9333,-.3213,0;2.5939,-.069,0;-2.1271,8.6334,0;-1.3195,8.0437,0;-1.4285,8.7424,0;-7.6082,-1.2901,0;-6.6941,-.8846,0;-3.5777,-1.2162,0;-2.7695,-1.8051,0;-6.8449,2.1726,0;-6.0373,1.5829,0;1.4288,.9999,0;1.0205,.0871,0;-1.9092,7.2361,0;-2.7168,7.8258,0;-6.2552,2.9802,0;-5.4476,2.3905,0;-2.499,6.4285,0;-3.3066,7.0182,0;-5.6655,3.7878,0;-4.8579,3.1981,0;-3.0887,5.6209,0;-3.8963,6.2106,0;-5.0757,4.5954,0;-4.2681,4.0057,0;-3.6784,4.8133,0;-4.486,5.403,0;-4.1665,-2.0245,0;-1.3876,-1.2653,0;-3.0071,-3.4049,0;

Duplicates ChEBI189387_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t0.sdf

Formula	C₂₆H₄₁NO₅
MW	447.61
InChIKey	KCCAZFOVTBAVFU-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	5.2645
PSA	88.16
MR	128.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.19333
PM7_Total_Energy_ev	-5409.41302
PM7_Electronic_Energy_ev	-51181.15725
PM7_Dipole_Debye	3.7433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	493.54
PM7_COSMO_Volue_cubic_ang	616.19
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	2.580805149539015
OPENEYE_Name	(3~{S},4~{E},6~{Z})-~{N}-[(5~{R})-5-ethyl-5-methyl-2-oxo-3-furyl]-3-hydroxy-8-[(2~{R},3~{R})-3-nonyloxiran-2-yl]octa-4,6-dienamide
SMILES	C1=C(C(=O)OC1(C)CC)NC(=O)CC(C=CC=CCC2C(O2)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@H]1O[C@@H]1C/C=CC=C[C@H](CC(=O)NC1=C[C@@](OC1=O)(C)CC)O
InChI	1/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29)/b14-11-,15-12+/t20-,22-,23-,26-/m1/s1
AuxInfo	1/1/N:14,13,12,19,18,21,23,25,24,22,4,5,20,6,7,17,15,16,1,26,2,10,9,8,3,11,27,32,29,28,31,30/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;w4;w5;;;s9;s1;s11;;;s6s9;s8;s10;s11s13;s14;s17;s19;s20;s21;s22;s23s24;s7s16;s2s8;d3;d8;s3s11;s9s10;s26;s1;s4;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7512,-2.1072,0;-5.3457,-3.0213,0;-6.7456,-2.0014,0;-4.3513,-3.1271,0;-2.5847,-.7024,0;-7.8608,.5123,0;-7.0308,1.0701,0;.3118,.9518,0;1.1884,2.4664,0;2.1375,.1352,0;-1.7233,8.3386,0;-7.1511,-1.0873,0;-3.1736,-1.5107,0;-6.4411,1.8777,0;1.2246,.5435,0;-2.313,7.531,0;-5.8514,2.6853,0;-2.9028,6.7234,0;-5.2617,3.4929,0;-3.4925,5.9158,0;-4.6719,4.3005,0;-4.0822,5.1081,0;-3.7624,-2.3189,0;-1.5903,-.8082,0;-2.2592,1.2604,0;-2.9903,.2117,0;-.5007,1.5426,0;-7.9301,1.5118,0;-2.9542,-2.9077,0;.2934,-.4049,0;-5.4568,-1.7031,0;-5.6401,-3.4254,0;-7.04,-2.4055,0;-4.1485,-3.5842,0;-8.3461,.3918,0;-6.6842,.7097,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;2.3416,.5916,0;1.9333,-.3213,0;2.5939,-.069,0;-2.1271,8.6334,0;-1.3195,8.0437,0;-1.4285,8.7424,0;-7.6082,-1.2901,0;-6.6941,-.8846,0;-3.5777,-1.2162,0;-2.7695,-1.8051,0;-6.8449,2.1726,0;-6.0373,1.5829,0;1.4288,.9999,0;1.0205,.0871,0;-1.9092,7.2361,0;-2.7168,7.8258,0;-6.2552,2.9802,0;-5.4476,2.3905,0;-2.499,6.4285,0;-3.3066,7.0182,0;-5.6655,3.7878,0;-4.8579,3.1981,0;-3.0887,5.6209,0;-3.8963,6.2106,0;-5.0757,4.5954,0;-4.2681,4.0057,0;-3.6784,4.8133,0;-4.486,5.403,0;-4.1665,-2.0245,0;-1.3876,-1.2653,0;-3.0071,-3.4049,0;
Duplicates	ChEBI189387_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t0.sdf