CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192206_s0_t0 (105858)

Formula C₂₆H₃₃NO₆

MW 455.55

InChIKey JPNNNEKRFYTZIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 2.8888

PSA 96.3

MR 130.025

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.02238

PM7_Total_Energy_ev -5595.27446

PM7_Electronic_Energy_ev -44912.53372

PM7_Dipole_Debye 2.68202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 504.76

PM7_COSMO_Volue_cubic_ang 563.36

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.5418684429641965

OPENEYE_Name (3~{E},5~{R})-3-[(2~{E},4~{E},6~{Z},8~{E},10~{E})-11-[(2~{R},3~{a}~{S},5~{R},6~{S},6~{a}~{S})-6-hydroxy-2-methyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-5-yl]-1-hydroxy-undeca-2,4,6,8,10-pentaenylidene]-5-isopropyl-1-methyl-pyrrolidine-2,4-dione

SMILES C1(=C(C=CC=CC=CC=CC=CC2C(C3C(O2)CC(O3)C)O)O)C(=O)C(N(C1=O)C)C(C)C

Canonical_SMILES C[C@@H]1C[C@H]2[C@@H](O1)[C@H]([C@H](O2)/C=C/C=C/C=CC=CC=CC(=C1/C(=O)N([C@@H](C1=O)C(C)C)C)O)O

InChI 1/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,28-29H,15H2,1-4H3

InChI_3D 1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,28-29H,15H2,1-4H3/b6-5-,9-7+,10-8+,13-11+,14-12+,21-18+/t17-,19-,20+,22-,23+,25-/m1/s1

AuxInfo 1/0/N:23,24,22,25,4,5,6,8,7,9,10,12,11,13,15,26,21,14,17,18,1,16,20,2,19,3,27,32,33,28,29,31,30/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;w4;s4;w6;s5;w8;s7;w10;s9;w12;w1s11;;s2;s13;s15;s18;s17s19;s15;s21;;;;s16s23s24;s3s16s25;d2;d3;s17s18;s19s21;s14;s20;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s32;s33;/rC:;1.0015,0,0;-.3065,.9518,0;2.6165,-3.7621,0;3.6109,-3.868,0;2.211,-2.8481,0;1.2166,-2.7422,0;4.0165,-4.7821,0;5.0108,-4.8879,0;.8111,-1.8282,0;-.1833,-1.7223,0;5.4164,-5.802,0;6.4108,-5.9078,0;-.5888,-.8082,0;9.4256,-7.0988,0;1.3133,.9518,0;6.8163,-6.8219,0;8.4254,-6.993,0;8.0175,-7.9062,0;7.023,-7.8004,0;9.6339,-8.0827,0;10.3443,-9.682,0;3.0554,1.9655,0;2.6908,3.3319,0;.4981,3.2926,0;2.1899,2.4664,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;7.6831,-6.323,0;8.7626,-8.5847,0;-1.5832,-.7024,0;5.2823,-7.9811,0;2.3221,-4.1663,0;3.9053,-3.4639,0;2.5054,-2.4439,0;.9222,-3.1464,0;3.722,-5.1862,0;5.3053,-4.4838,0;1.1055,-1.424,0;-.4777,-2.1264,0;5.122,-6.2061,0;6.7052,-5.5037,0;9.9229,-7.0469,0;9.426,-6.5988,0;1.7697,.7476,0;6.3406,-6.9758,0;8.6292,-6.5364,0;7.8126,-8.3622,0;7.0224,-8.3004,0;10.1095,-7.9286,0;9.8874,-9.885,0;10.8012,-9.4791,0;10.5473,-10.139,0;3.3059,2.3982,0;2.8049,1.5327,0;3.4882,1.715,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;1.7572,2.7169,0;-1.786,-.2454,0;5.0784,-8.4376,0;

Duplicates ChEBI192206_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t0.sdf

Formula	C₂₆H₃₃NO₆
MW	455.55
InChIKey	JPNNNEKRFYTZIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	2.8888
PSA	96.3
MR	130.025
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.02238
PM7_Total_Energy_ev	-5595.27446
PM7_Electronic_Energy_ev	-44912.53372
PM7_Dipole_Debye	2.68202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	504.76
PM7_COSMO_Volue_cubic_ang	563.36
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.5418684429641965
OPENEYE_Name	(3~{E},5~{R})-3-[(2~{E},4~{E},6~{Z},8~{E},10~{E})-11-[(2~{R},3~{a}~{S},5~{R},6~{S},6~{a}~{S})-6-hydroxy-2-methyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-5-yl]-1-hydroxy-undeca-2,4,6,8,10-pentaenylidene]-5-isopropyl-1-methyl-pyrrolidine-2,4-dione
SMILES	C1(=C(C=CC=CC=CC=CC=CC2C(C3C(O2)CC(O3)C)O)O)C(=O)C(N(C1=O)C)C(C)C
Canonical_SMILES	C[C@@H]1C[C@H]2[C@@H](O1)[C@H]([C@H](O2)/C=C/C=C/C=CC=CC=CC(=C1/C(=O)N([C@@H](C1=O)C(C)C)C)O)O
InChI	1/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,28-29H,15H2,1-4H3
InChI_3D	1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,28-29H,15H2,1-4H3/b6-5-,9-7+,10-8+,13-11+,14-12+,21-18+/t17-,19-,20+,22-,23+,25-/m1/s1
AuxInfo	1/0/N:23,24,22,25,4,5,6,8,7,9,10,12,11,13,15,26,21,14,17,18,1,16,20,2,19,3,27,32,33,28,29,31,30/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;w4;s4;w6;s5;w8;s7;w10;s9;w12;w1s11;;s2;s13;s15;s18;s17s19;s15;s21;;;;s16s23s24;s3s16s25;d2;d3;s17s18;s19s21;s14;s20;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s32;s33;/rC:;1.0015,0,0;-.3065,.9518,0;2.6165,-3.7621,0;3.6109,-3.868,0;2.211,-2.8481,0;1.2166,-2.7422,0;4.0165,-4.7821,0;5.0108,-4.8879,0;.8111,-1.8282,0;-.1833,-1.7223,0;5.4164,-5.802,0;6.4108,-5.9078,0;-.5888,-.8082,0;9.4256,-7.0988,0;1.3133,.9518,0;6.8163,-6.8219,0;8.4254,-6.993,0;8.0175,-7.9062,0;7.023,-7.8004,0;9.6339,-8.0827,0;10.3443,-9.682,0;3.0554,1.9655,0;2.6908,3.3319,0;.4981,3.2926,0;2.1899,2.4664,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;7.6831,-6.323,0;8.7626,-8.5847,0;-1.5832,-.7024,0;5.2823,-7.9811,0;2.3221,-4.1663,0;3.9053,-3.4639,0;2.5054,-2.4439,0;.9222,-3.1464,0;3.722,-5.1862,0;5.3053,-4.4838,0;1.1055,-1.424,0;-.4777,-2.1264,0;5.122,-6.2061,0;6.7052,-5.5037,0;9.9229,-7.0469,0;9.426,-6.5988,0;1.7697,.7476,0;6.3406,-6.9758,0;8.6292,-6.5364,0;7.8126,-8.3622,0;7.0224,-8.3004,0;10.1095,-7.9286,0;9.8874,-9.885,0;10.8012,-9.4791,0;10.5473,-10.139,0;3.3059,2.3982,0;2.8049,1.5327,0;3.4882,1.715,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;1.7572,2.7169,0;-1.786,-.2454,0;5.0784,-8.4376,0;
Duplicates	ChEBI192206_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t0.sdf