CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100387 (408)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey HOJPOROUUZWYKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 5.1588

PSA 20.31

MR 95.6975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.78004

PM7_Total_Energy_ev -3248.68652

PM7_Electronic_Energy_ev -26673.88575

PM7_Dipole_Debye 4.04325

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 326.33

PM7_COSMO_Volue_cubic_ang 388.95

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.6987334388424147

OPENEYE_Name 2-(2,6-diisopropylphenyl)isoindolin-1-one

SMILES c1ccc2c(c1)C(=O)N(C2)c3c(cccc3C(C)C)C(C)C

Canonical_SMILES CC(c1cccc(c1N1Cc2c(C1=O)cccc2)C(C)C)C

InChI 1/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3

InChI_3D 1S/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,2,1,3,5,4,6,7,14,19,20,9,10,11,8,12,13,21,22/E:(1,2,3,4)(10,11)(13,14)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;s9;;;;;s10s15s16;s11s17s18;s12s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;0,1.0058,0;6.2962,.5024,0;.868,-.4979,0;.868,1.5137,0;5.7986,1.3698,0;5.7987,-.3652,0;1.736,-.0013,0;1.736,1.0058,0;4.7934,1.3698,0;4.7936,-.3652,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7903,3.3853,0;3.4253,3.7553,0;5.1637,-1.7301,0;3.7988,-2.1003,0;3.9228,2.8879,0;4.2962,-1.2327,0;3.2858,.5022,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;6.7962,.5024,0;.8677,-.9979,0;.868,2.0137,0;6.0493,1.8025,0;6.0494,-.7978,0;2.4905,1.7736,0;3.1268,1.5668,0;5.0391,2.9516,0;4.5416,3.8191,0;5.224,3.6341,0;3.8591,4.0041,0;2.9916,3.5066,0;3.1766,4.1891,0;4.915,-2.1639,0;5.5974,-1.9788,0;5.4124,-1.2964,0;4.2325,-2.349,0;3.365,-1.8516,0;3.5501,-2.534,0;3.4891,2.6391,0;3.8624,-.984,0;

Duplicates CHEMBL100387

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100387.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	HOJPOROUUZWYKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	5.1588
PSA	20.31
MR	95.6975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.78004
PM7_Total_Energy_ev	-3248.68652
PM7_Electronic_Energy_ev	-26673.88575
PM7_Dipole_Debye	4.04325
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	326.33
PM7_COSMO_Volue_cubic_ang	388.95
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.6987334388424147
OPENEYE_Name	2-(2,6-diisopropylphenyl)isoindolin-1-one
SMILES	c1ccc2c(c1)C(=O)N(C2)c3c(cccc3C(C)C)C(C)C
Canonical_SMILES	CC(c1cccc(c1N1Cc2c(C1=O)cccc2)C(C)C)C
InChI	1/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3
InChI_3D	1S/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,2,1,3,5,4,6,7,14,19,20,9,10,11,8,12,13,21,22/E:(1,2,3,4)(10,11)(13,14)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;s9;;;;;s10s15s16;s11s17s18;s12s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;0,1.0058,0;6.2962,.5024,0;.868,-.4979,0;.868,1.5137,0;5.7986,1.3698,0;5.7987,-.3652,0;1.736,-.0013,0;1.736,1.0058,0;4.7934,1.3698,0;4.7936,-.3652,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7903,3.3853,0;3.4253,3.7553,0;5.1637,-1.7301,0;3.7988,-2.1003,0;3.9228,2.8879,0;4.2962,-1.2327,0;3.2858,.5022,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;6.7962,.5024,0;.8677,-.9979,0;.868,2.0137,0;6.0493,1.8025,0;6.0494,-.7978,0;2.4905,1.7736,0;3.1268,1.5668,0;5.0391,2.9516,0;4.5416,3.8191,0;5.224,3.6341,0;3.8591,4.0041,0;2.9916,3.5066,0;3.1766,4.1891,0;4.915,-2.1639,0;5.5974,-1.9788,0;5.4124,-1.2964,0;4.2325,-2.349,0;3.365,-1.8516,0;3.5501,-2.534,0;3.4891,2.6391,0;3.8624,-.984,0;
Duplicates	CHEMBL100387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100387.sdf