CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181145_s0 (96817)

Formula C₂₅H₃₉NO₆

MW 449.59

InChIKey YUXUTEAAGHFKKH-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.5967

PSA 116.09

MR 128.364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.15045

PM7_Total_Energy_ev -5555.49496

PM7_Electronic_Energy_ev -53975.18555

PM7_Dipole_Debye 6.33914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 450.38

PM7_COSMO_Volue_cubic_ang 596.67

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.678694495203289

OPENEYE_Name methyl (2~{E},4~{S},5~{R},8~{E})-9-[(1~{S},3~{a}~{S},4~{R},7~{R},7~{a}~{R})-3~{a}-hydroxy-1-isobutyl-6,7-dimethyl-3-oxo-2,4,7,7~{a}-tetrahydro-1~{H}-isoindol-4-yl]-4,5-dihydroxy-8-methyl-nona-2,8-dienoate

SMILES C1=C(C(C2C(NC(=O)C2(C1C=C(C)CCC(C(C=CC(=O)OC)O)O)O)CC(C)C)C)C

Canonical_SMILES COC(=O)/C=C/[C@@H]([C@@H](CC/C(=C/[C@@H]1C=C(C)[C@@H]([C@H]2[C@]1(O)C(=O)N[C@H]2CC(C)C)C)/C)O)O

InChI 1/C25H39NO6/c1-14(2)11-19-23-17(5)16(4)13-18(25(23,31)24(30)26-19)12-15(3)7-8-20(27)21(28)9-10-22(29)32-6/h9-10,12-14,17-21,23,27-28,31H,7-8,11H2,1-6H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H39NO6/c1-14(2)11-19-23-17(5)16(4)13-18(25(23,31)24(30)26-19)12-15(3)7-8-20(27)21(28)9-10-22(29)32-6/h9-10,12-14,17-21,23,27-28,31H,7-8,11H2,1-6H3,(H,26,30)/b10-9+,15-12+/t17-,18+,19-,20+,21-,23+,25-/m0/s1

AuxInfo 1/1/N:17,18,15,14,16,19,20,22,6,4,21,5,1,24,7,2,10,9,12,25,23,8,11,3,13,26,31,30,28,27,29,32/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w4;w5;s4;s1s5;s2;s10;s11;s3s9s11;s2;s7;s10;;;;s7;s12;s20;s6;s17s18s21;s22s23;s3s12;d3;d8;s13;s23;s25;s8s19;s1;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s31;/rC:;0,1.0058,0;2.6938,-.3126,0;-4.4011,-2.2969,0;1.5095,-1.265,0;-3.7596,-3.0641,0;1.1659,-2.2041,0;-5.3862,-2.4689,0;.868,-.4979,0;.868,1.5137,0;1.736,1.0058,0;2.6938,1.3168,0;1.736,-.0013,0;-1.5181,1.8764,0;1.8074,-2.9713,0;.2237,2.2785,0;2.4891,4.2358,0;1.1688,4.7427,0;-5.6841,-.7627,0;.1808,-2.3761,0;1.9822,2.9156,0;-.8043,-2.5481,0;-2.7745,-2.8921,0;1.5755,3.8291,0;-1.7894,-2.7201,0;3.2858,.5022,0;3.0028,-1.2637,0;-5.7298,-3.4081,0;2.545,.5864,0;-2.6025,-3.8772,0;-1.9614,-1.735,0;-6.0277,-1.7018,0;-.4327,-.2506,0;-4.2293,-1.8274,0;2.002,-1.179,0;-3.9314,-3.5336,0;.5468,-.8811,0;1.1901,1.8961,0;1.3023,.7571,0;3.1268,1.5668,0;-1.7668,1.4426,0;-1.9518,2.1251,0;-1.2693,2.3101,0;2.1909,-2.6505,0;1.4238,-3.292,0;2.1281,-3.3548,0;.6061,2.6006,0;-.1587,1.9564,0;-.0984,2.6609,0;2.2858,4.6926,0;2.6924,3.779,0;2.9459,4.4391,0;1.6256,4.9461,0;.7121,4.5394,0;.9655,5.1995,0;-5.2145,-.9345,0;-6.1536,-.5909,0;-5.5123,-.2931,0;.0948,-1.8836,0;.2668,-2.8687,0;1.5254,2.7122,0;2.4389,3.1189,0;-.8903,-2.0556,0;-.7183,-3.0407,0;-2.8605,-2.3995,0;1.1187,3.6258,0;-1.7034,-3.2127,0;3.7858,.5022,0;2.4928,1.0837,0;-2.9861,-4.1979,0;-1.5778,-1.4143,0;

Duplicates ChEBI181145_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181145_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181145_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181145_s0.sdf

Formula	C₂₅H₃₉NO₆
MW	449.59
InChIKey	YUXUTEAAGHFKKH-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.5967
PSA	116.09
MR	128.364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.15045
PM7_Total_Energy_ev	-5555.49496
PM7_Electronic_Energy_ev	-53975.18555
PM7_Dipole_Debye	6.33914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	450.38
PM7_COSMO_Volue_cubic_ang	596.67
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.678694495203289
OPENEYE_Name	methyl (2~{E},4~{S},5~{R},8~{E})-9-[(1~{S},3~{a}~{S},4~{R},7~{R},7~{a}~{R})-3~{a}-hydroxy-1-isobutyl-6,7-dimethyl-3-oxo-2,4,7,7~{a}-tetrahydro-1~{H}-isoindol-4-yl]-4,5-dihydroxy-8-methyl-nona-2,8-dienoate
SMILES	C1=C(C(C2C(NC(=O)C2(C1C=C(C)CCC(C(C=CC(=O)OC)O)O)O)CC(C)C)C)C
Canonical_SMILES	COC(=O)/C=C/[C@@H]([C@@H](CC/C(=C/[C@@H]1C=C(C)[C@@H]([C@H]2[C@]1(O)C(=O)N[C@H]2CC(C)C)C)/C)O)O
InChI	1/C25H39NO6/c1-14(2)11-19-23-17(5)16(4)13-18(25(23,31)24(30)26-19)12-15(3)7-8-20(27)21(28)9-10-22(29)32-6/h9-10,12-14,17-21,23,27-28,31H,7-8,11H2,1-6H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H39NO6/c1-14(2)11-19-23-17(5)16(4)13-18(25(23,31)24(30)26-19)12-15(3)7-8-20(27)21(28)9-10-22(29)32-6/h9-10,12-14,17-21,23,27-28,31H,7-8,11H2,1-6H3,(H,26,30)/b10-9+,15-12+/t17-,18+,19-,20+,21-,23+,25-/m0/s1
AuxInfo	1/1/N:17,18,15,14,16,19,20,22,6,4,21,5,1,24,7,2,10,9,12,25,23,8,11,3,13,26,31,30,28,27,29,32/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w4;w5;s4;s1s5;s2;s10;s11;s3s9s11;s2;s7;s10;;;;s7;s12;s20;s6;s17s18s21;s22s23;s3s12;d3;d8;s13;s23;s25;s8s19;s1;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s31;/rC:;0,1.0058,0;2.6938,-.3126,0;-4.4011,-2.2969,0;1.5095,-1.265,0;-3.7596,-3.0641,0;1.1659,-2.2041,0;-5.3862,-2.4689,0;.868,-.4979,0;.868,1.5137,0;1.736,1.0058,0;2.6938,1.3168,0;1.736,-.0013,0;-1.5181,1.8764,0;1.8074,-2.9713,0;.2237,2.2785,0;2.4891,4.2358,0;1.1688,4.7427,0;-5.6841,-.7627,0;.1808,-2.3761,0;1.9822,2.9156,0;-.8043,-2.5481,0;-2.7745,-2.8921,0;1.5755,3.8291,0;-1.7894,-2.7201,0;3.2858,.5022,0;3.0028,-1.2637,0;-5.7298,-3.4081,0;2.545,.5864,0;-2.6025,-3.8772,0;-1.9614,-1.735,0;-6.0277,-1.7018,0;-.4327,-.2506,0;-4.2293,-1.8274,0;2.002,-1.179,0;-3.9314,-3.5336,0;.5468,-.8811,0;1.1901,1.8961,0;1.3023,.7571,0;3.1268,1.5668,0;-1.7668,1.4426,0;-1.9518,2.1251,0;-1.2693,2.3101,0;2.1909,-2.6505,0;1.4238,-3.292,0;2.1281,-3.3548,0;.6061,2.6006,0;-.1587,1.9564,0;-.0984,2.6609,0;2.2858,4.6926,0;2.6924,3.779,0;2.9459,4.4391,0;1.6256,4.9461,0;.7121,4.5394,0;.9655,5.1995,0;-5.2145,-.9345,0;-6.1536,-.5909,0;-5.5123,-.2931,0;.0948,-1.8836,0;.2668,-2.8687,0;1.5254,2.7122,0;2.4389,3.1189,0;-.8903,-2.0556,0;-.7183,-3.0407,0;-2.8605,-2.3995,0;1.1187,3.6258,0;-1.7034,-3.2127,0;3.7858,.5022,0;2.4928,1.0837,0;-2.9861,-4.1979,0;-1.5778,-1.4143,0;
Duplicates	ChEBI181145_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181145_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181145_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181145_s0.sdf