CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184928_t1 (99619)

Formula C₂₇H₃₀NO₄

MW 432.54

InChIKey LZZVDMHNAZPUPF-YPWCJGQHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.9514

PSA 66.84

MR 131.59

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.90292

PM7_Total_Energy_ev -5089.79343

PM7_Electronic_Energy_ev -46012.9532

PM7_Dipole_Debye 11.75292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.155

PM7_LUMO_Energy_ev 2.381

PM7_COSMO_Area_square_ang 452.01

PM7_COSMO_Volue_cubic_ang 552.37

PM7_Electron_Affinity_ev -2.381

PM7_Ionization_Energy_ev 4.155

PM7_Energy_Gap_ev 6.536

PM7_Global_Hardness_ev 3.268

PM7_Global_Softness_ev 0.30599755201958384

PM7_Chemical_Potential_ev -0.887

PM7_Electronigativity_ev 0.887

PM7_Back_Donation_Energy_ev -0.817

PM7_Electrophilicity_ev 0.12037469400244798

OPENEYE_Name 5-[(3~{Z})-3,7-dimethyl-5-oxo-octa-3,6-dienyl]-6-methoxy-3-oxo-2-(2-phenylethyl)isoindolin-4-olate

SMILES c1ccc(cc1)CCN2C(=O)c3c(cc(c(c3[O-])CCC(=CC(=O)C=C(C)C)C)OC)C2

Canonical_SMILES COc1cc2CN(C(=O)c2c(c1CC/C(=CC(=O)C=C(C)C)/C)O)CCc1ccccc1

InChI 1/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-9,14-16,30H,10-13,17H2,1-4H3/p-1/fC27H30NO4/h30h/q-1

InChI_3D 1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-9,14-16,30H,10-13,17H2,1-4H3/b19-15-

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,15,24,25,27,14,26,6,19,16,17,9,8,18,10,11,7,12,13,28,30,31,29,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s6d10;d7s10;s7;;;d14;s15;s14;s8;s16;s16;s17;;s10s15;s9;w17s18;s25;s13s19s27;d13;d18;s12;s11s23;s1;s2;s3;s4;s5;s6;s14;s15;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:8.2962,.5025,0;7.7988,-.365,0;7.7986,1.37,0;6.7936,-.3651,0;6.7934,1.3699,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;6.2858,.5024,0;;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;-2.3754,-4.3783,0;-2.3796,-1.3783,0;-3.2408,-4.8795,0;-3.245,-1.8796,0;-2.3768,-3.3783,0;2.6938,1.3168,0;-4.1075,-4.3808,0;-3.2394,-5.8795,0;-4.1117,-1.3808,0;-.8704,2.5033,0;-1.5143,-.8771,0;5.2858,.5023,0;-3.2436,-2.8795,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;-1.5115,-2.8771,0;.8674,-1.4979,0;-.8675,1.5033,0;8.7962,.5025,0;8.0494,-.7977,0;8.0493,1.8026,0;6.5449,-.7989,0;6.5447,1.8036,0;.868,2.0137,0;-1.9421,-4.6277,0;-2.129,-1.811,0;-2.6302,-.9457,0;2.4905,1.7736,0;3.1268,1.5668,0;-3.8581,-3.9474,0;-4.3569,-4.8141,0;-4.5408,-4.1314,0;-3.7394,-5.8802,0;-2.7394,-5.8788,0;-3.2387,-6.3795,0;-3.8623,-.9474,0;-4.3611,-1.8141,0;-4.5451,-1.1314,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;5.2858,.0023,0;5.2858,1.0023,0;-3.6762,-3.1302,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates ChEBI184928_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t1.sdf

Formula	C₂₇H₃₀NO₄
MW	432.54
InChIKey	LZZVDMHNAZPUPF-YPWCJGQHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.9514
PSA	66.84
MR	131.59
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.90292
PM7_Total_Energy_ev	-5089.79343
PM7_Electronic_Energy_ev	-46012.9532
PM7_Dipole_Debye	11.75292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.155
PM7_LUMO_Energy_ev	2.381
PM7_COSMO_Area_square_ang	452.01
PM7_COSMO_Volue_cubic_ang	552.37
PM7_Electron_Affinity_ev	-2.381
PM7_Ionization_Energy_ev	4.155
PM7_Energy_Gap_ev	6.536
PM7_Global_Hardness_ev	3.268
PM7_Global_Softness_ev	0.30599755201958384
PM7_Chemical_Potential_ev	-0.887
PM7_Electronigativity_ev	0.887
PM7_Back_Donation_Energy_ev	-0.817
PM7_Electrophilicity_ev	0.12037469400244798
OPENEYE_Name	5-[(3~{Z})-3,7-dimethyl-5-oxo-octa-3,6-dienyl]-6-methoxy-3-oxo-2-(2-phenylethyl)isoindolin-4-olate
SMILES	c1ccc(cc1)CCN2C(=O)c3c(cc(c(c3[O-])CCC(=CC(=O)C=C(C)C)C)OC)C2
Canonical_SMILES	COc1cc2CN(C(=O)c2c(c1CC/C(=CC(=O)C=C(C)C)/C)O)CCc1ccccc1
InChI	1/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-9,14-16,30H,10-13,17H2,1-4H3/p-1/fC27H30NO4/h30h/q-1
InChI_3D	1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-9,14-16,30H,10-13,17H2,1-4H3/b19-15-
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,15,24,25,27,14,26,6,19,16,17,9,8,18,10,11,7,12,13,28,30,31,29,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s6d10;d7s10;s7;;;d14;s15;s14;s8;s16;s16;s17;;s10s15;s9;w17s18;s25;s13s19s27;d13;d18;s12;s11s23;s1;s2;s3;s4;s5;s6;s14;s15;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:8.2962,.5025,0;7.7988,-.365,0;7.7986,1.37,0;6.7936,-.3651,0;6.7934,1.3699,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;6.2858,.5024,0;;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;-2.3754,-4.3783,0;-2.3796,-1.3783,0;-3.2408,-4.8795,0;-3.245,-1.8796,0;-2.3768,-3.3783,0;2.6938,1.3168,0;-4.1075,-4.3808,0;-3.2394,-5.8795,0;-4.1117,-1.3808,0;-.8704,2.5033,0;-1.5143,-.8771,0;5.2858,.5023,0;-3.2436,-2.8795,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;-1.5115,-2.8771,0;.8674,-1.4979,0;-.8675,1.5033,0;8.7962,.5025,0;8.0494,-.7977,0;8.0493,1.8026,0;6.5449,-.7989,0;6.5447,1.8036,0;.868,2.0137,0;-1.9421,-4.6277,0;-2.129,-1.811,0;-2.6302,-.9457,0;2.4905,1.7736,0;3.1268,1.5668,0;-3.8581,-3.9474,0;-4.3569,-4.8141,0;-4.5408,-4.1314,0;-3.7394,-5.8802,0;-2.7394,-5.8788,0;-3.2387,-6.3795,0;-3.8623,-.9474,0;-4.3611,-1.8141,0;-4.5451,-1.1314,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;5.2858,.0023,0;5.2858,1.0023,0;-3.6762,-3.1302,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	ChEBI184928_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t1.sdf