CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183692 (98476)

Formula C₁₇H₉N₃O₂

MW 287.28

InChIKey MZENIOIPVNFEQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.90518

PSA 76.96

MR 83.5307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.91122

PM7_Total_Energy_ev -3356.84229

PM7_Electronic_Energy_ev -22562.3342

PM7_Dipole_Debye 5.33621

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 294.31

PM7_COSMO_Volue_cubic_ang 316.48

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.731804693822498

OPENEYE_Name 5-(1,3-dioxoisoindolin-2-yl)-1~{H}-indole-3-carbonitrile

SMILES C(#N)c1c[nH]c2c1cc(cc2)N3C(=O)c4ccccc4C3=O

Canonical_SMILES N#Cc1c[nH]c2c1cc(cc2)N1C(=O)c2c(C1=O)cccc2

InChI 1/C17H9N3O2/c18-8-10-9-19-15-6-5-11(7-14(10)15)20-16(21)12-3-1-2-4-13(12)17(20)22/h1-7,9,19H

InChI_3D 1S/C17H9N3O2/c18-8-10-9-19-15-6-5-11(7-14(10)15)20-16(21)12-3-1-2-4-13(12)17(20)22/h1-7,9,19H

AuxInfo 1/0/N:2,3,4,5,7,6,8,1,9,10,15,12,13,11,14,16,17,18,19,20,21,22/E:(1,2)(3,4)(12,13)(16,17)(21,22)/rA:31nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1d9;s8s10;d4;d5s12;s6d11;s7d8;s12;s13;t1;s9s14;s15s16s17;d16;d17;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:6.2509,-3.1019,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7956,.3714,0;4.7899,.3668,0;4.7874,-1.3693,0;7.3809,-1.7157,0;6.4602,-2.1241,0;5.7874,-1.3747,0;1.736,0,0;1.736,-1.0071,0;6.2921,-.5033,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.0416,-4.0798,0;7.2769,-.7141,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0462,.804,0;4.5392,.7994,0;4.5366,-1.8019,0;7.8135,-1.9663,0;7.6489,-.3801,0;

Duplicates ChEBI183692

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183692.sdf

Formula	C₁₇H₉N₃O₂
MW	287.28
InChIKey	MZENIOIPVNFEQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.90518
PSA	76.96
MR	83.5307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.91122
PM7_Total_Energy_ev	-3356.84229
PM7_Electronic_Energy_ev	-22562.3342
PM7_Dipole_Debye	5.33621
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	294.31
PM7_COSMO_Volue_cubic_ang	316.48
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.731804693822498
OPENEYE_Name	5-(1,3-dioxoisoindolin-2-yl)-1~{H}-indole-3-carbonitrile
SMILES	C(#N)c1c[nH]c2c1cc(cc2)N3C(=O)c4ccccc4C3=O
Canonical_SMILES	N#Cc1c[nH]c2c1cc(cc2)N1C(=O)c2c(C1=O)cccc2
InChI	1/C17H9N3O2/c18-8-10-9-19-15-6-5-11(7-14(10)15)20-16(21)12-3-1-2-4-13(12)17(20)22/h1-7,9,19H
InChI_3D	1S/C17H9N3O2/c18-8-10-9-19-15-6-5-11(7-14(10)15)20-16(21)12-3-1-2-4-13(12)17(20)22/h1-7,9,19H
AuxInfo	1/0/N:2,3,4,5,7,6,8,1,9,10,15,12,13,11,14,16,17,18,19,20,21,22/E:(1,2)(3,4)(12,13)(16,17)(21,22)/rA:31nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1d9;s8s10;d4;d5s12;s6d11;s7d8;s12;s13;t1;s9s14;s15s16s17;d16;d17;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:6.2509,-3.1019,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7956,.3714,0;4.7899,.3668,0;4.7874,-1.3693,0;7.3809,-1.7157,0;6.4602,-2.1241,0;5.7874,-1.3747,0;1.736,0,0;1.736,-1.0071,0;6.2921,-.5033,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.0416,-4.0798,0;7.2769,-.7141,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0462,.804,0;4.5392,.7994,0;4.5366,-1.8019,0;7.8135,-1.9663,0;7.6489,-.3801,0;
Duplicates	ChEBI183692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183692.sdf