CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184928_t0 (99618)

Formula C₂₇H₃₁NO₄

MW 433.55

InChIKey ZJTHOPGQZOXEJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.9514

PSA 66.84

MR 131.59

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.19294

PM7_Total_Energy_ev -5101.86275

PM7_Electronic_Energy_ev -45638.51969

PM7_Dipole_Debye 5.07031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 465.19

PM7_COSMO_Volue_cubic_ang 557.64

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.545521023765996

OPENEYE_Name 6-[(2~{Z})-3,7-dimethyl-5-oxo-octa-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)isoindolin-1-one

SMILES c1ccc(cc1)CCN2C(=O)c3c(cc(c(c3O)CC=C(C)CC(=O)C=C(C)C)OC)C2

Canonical_SMILES COc1cc2CN(C(=O)c2c(c1C/C=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/h5-10,14,16,30H,11-13,15,17H2,1-4H3

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/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10-

AuxInfo 1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s6d10;d7s10;s7;;;d14;w15;s14;s8;s16;s16;s17;;s10s15;s9;s17s18;s25;s13s19s27;d13;d18;s12;s11s23;s1;s2;s3;s4;s5;s6;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/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;-3.4585,-4.0049,0;-1.7306,-1.0024,0;-4.3238,-4.5061,0;-1.7292,-2.0024,0;-3.4599,-3.0049,0;2.6938,1.3168,0;-5.1905,-4.0073,0;-4.3224,-5.5061,0;-.8625,-2.5012,0;-.8704,2.5033,0;-.8653,-.5012,0;5.2858,.5023,0;-2.5946,-2.5036,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;-4.3266,-2.5061,0;.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;-3.0251,-4.2542,0;-2.164,-.753,0;2.4905,1.7736,0;3.1268,1.5668,0;-4.9411,-3.5739,0;-5.4399,-4.4406,0;-5.6239,-3.7579,0;-4.8224,-5.5068,0;-3.8224,-5.5054,0;-4.3217,-6.0061,0;-1.1119,-2.9346,0;-.6131,-2.0678,0;-.4292,-2.7506,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;-.6147,-.9339,0;-1.1159,-.0686,0;5.2858,.0023,0;5.2858,1.0023,0;-2.344,-2.9363,0;-2.8452,-2.071,0;4.2858,.0023,0;4.2858,1.0023,0;.4343,-1.7477,0;

Duplicates ChEBI184928_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t0.sdf

Formula	C₂₇H₃₁NO₄
MW	433.55
InChIKey	ZJTHOPGQZOXEJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.9514
PSA	66.84
MR	131.59
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.19294
PM7_Total_Energy_ev	-5101.86275
PM7_Electronic_Energy_ev	-45638.51969
PM7_Dipole_Debye	5.07031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	465.19
PM7_COSMO_Volue_cubic_ang	557.64
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.545521023765996
OPENEYE_Name	6-[(2~{Z})-3,7-dimethyl-5-oxo-octa-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)isoindolin-1-one
SMILES	c1ccc(cc1)CCN2C(=O)c3c(cc(c(c3O)CC=C(C)CC(=O)C=C(C)C)OC)C2
Canonical_SMILES	COc1cc2CN(C(=O)c2c(c1C/C=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/h5-10,14,16,30H,11-13,15,17H2,1-4H3
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/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10-
AuxInfo	1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s6d10;d7s10;s7;;;d14;w15;s14;s8;s16;s16;s17;;s10s15;s9;s17s18;s25;s13s19s27;d13;d18;s12;s11s23;s1;s2;s3;s4;s5;s6;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/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;-3.4585,-4.0049,0;-1.7306,-1.0024,0;-4.3238,-4.5061,0;-1.7292,-2.0024,0;-3.4599,-3.0049,0;2.6938,1.3168,0;-5.1905,-4.0073,0;-4.3224,-5.5061,0;-.8625,-2.5012,0;-.8704,2.5033,0;-.8653,-.5012,0;5.2858,.5023,0;-2.5946,-2.5036,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;-4.3266,-2.5061,0;.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;-3.0251,-4.2542,0;-2.164,-.753,0;2.4905,1.7736,0;3.1268,1.5668,0;-4.9411,-3.5739,0;-5.4399,-4.4406,0;-5.6239,-3.7579,0;-4.8224,-5.5068,0;-3.8224,-5.5054,0;-4.3217,-6.0061,0;-1.1119,-2.9346,0;-.6131,-2.0678,0;-.4292,-2.7506,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;-.6147,-.9339,0;-1.1159,-.0686,0;5.2858,.0023,0;5.2858,1.0023,0;-2.344,-2.9363,0;-2.8452,-2.071,0;4.2858,.0023,0;4.2858,1.0023,0;.4343,-1.7477,0;
Duplicates	ChEBI184928_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184928_t0.sdf