CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189387_s0_t1 (103625)

Formula C₂₆H₄₁NO₅

MW 447.61

InChIKey MRWHQISPISISCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 5.2312

PSA 88.49

MR 129.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.30631

PM7_Total_Energy_ev -5409.10945

PM7_Electronic_Energy_ev -51350.09289

PM7_Dipole_Debye 7.18992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 483.89

PM7_COSMO_Volue_cubic_ang 611.09

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.465

PM7_Electronigativity_ev 5.465

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.7445116599799397

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

SMILES C1C(=NC(=O)CC(C=CC=CCC2C(O2)CCCCCCCCC)O)C(=O)OC1(C)CC

Canonical_SMILES CCCCCCCCC[C@H]1O[C@@H]1C/C=CC=C[C@H](CC(=O)/N=C/1C[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/h11-12,14-15,20,22-23,28H,4-10,13,16-19H2,1-3H3

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/h11-12,14-15,20,22-23,28H,4-10,13,16-19H2,1-3H3/b14-11-,15-12+,27-21+/t20-,22-,23-,26-/m1/s1

AuxInfo 1/0/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/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;w4;w5;;;s9;s1;s11;;;s6s9;s8;s10;s11s13;s14;s17;s19;s20;s21;s22;s23s24;s7s16;w2s8;d3;d8;s3s11;s9s10;s26;s1;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;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;2.8221,-.1711,0;-1.7233,8.3386,0;-7.1511,-1.0873,0;-3.1736,-1.5107,0;-6.4411,1.8777,0;1.9093,.2372,0;-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;.4889,-.1047,0;-.0527,-.4972,0;-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;3.0263,.2853,0;2.6179,-.6275,0;3.2785,-.3753,0;-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;2.1134,.6936,0;1.7051,-.2192,0;-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;-3.0071,-3.4049,0;

Duplicates ChEBI189387_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t1.sdf

Formula	C₂₆H₄₁NO₅
MW	447.61
InChIKey	MRWHQISPISISCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	5.2312
PSA	88.49
MR	129.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.30631
PM7_Total_Energy_ev	-5409.10945
PM7_Electronic_Energy_ev	-51350.09289
PM7_Dipole_Debye	7.18992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	483.89
PM7_COSMO_Volue_cubic_ang	611.09
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.465
PM7_Electronigativity_ev	5.465
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.7445116599799397
OPENEYE_Name	(~{N}~{E},3~{S},4~{E},6~{Z})-~{N}-[(5~{R})-5-ethyl-5-methyl-2-oxo-tetrahydrofuran-3-ylidene]-3-hydroxy-8-[(2~{R},3~{R})-3-nonyloxiran-2-yl]octa-4,6-dienamide
SMILES	C1C(=NC(=O)CC(C=CC=CCC2C(O2)CCCCCCCCC)O)C(=O)OC1(C)CC
Canonical_SMILES	CCCCCCCCC[C@H]1O[C@@H]1C/C=CC=C[C@H](CC(=O)/N=C/1C[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/h11-12,14-15,20,22-23,28H,4-10,13,16-19H2,1-3H3
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/h11-12,14-15,20,22-23,28H,4-10,13,16-19H2,1-3H3/b14-11-,15-12+,27-21+/t20-,22-,23-,26-/m1/s1
AuxInfo	1/0/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/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;w4;w5;;;s9;s1;s11;;;s6s9;s8;s10;s11s13;s14;s17;s19;s20;s21;s22;s23s24;s7s16;w2s8;d3;d8;s3s11;s9s10;s26;s1;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;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;2.8221,-.1711,0;-1.7233,8.3386,0;-7.1511,-1.0873,0;-3.1736,-1.5107,0;-6.4411,1.8777,0;1.9093,.2372,0;-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;.4889,-.1047,0;-.0527,-.4972,0;-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;3.0263,.2853,0;2.6179,-.6275,0;3.2785,-.3753,0;-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;2.1134,.6936,0;1.7051,-.2192,0;-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;-3.0071,-3.4049,0;
Duplicates	ChEBI189387_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189387_s0_t1.sdf