CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07511 (6964)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey MVYDBJXCIFMINH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.73228

PSA 61.17

MR 76.64

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.45388

PM7_Total_Energy_ev -3062.01674

PM7_Electronic_Energy_ev -19917.42305

PM7_Dipole_Debye 7.36473

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -1.701

PM7_COSMO_Area_square_ang 278.21

PM7_COSMO_Volue_cubic_ang 302.94

PM7_Electron_Affinity_ev 1.701

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.714

PM7_Electronigativity_ev 5.714

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 4.068003488661849

OPENEYE_Name 4-(4-methyl-1,3-dioxo-isoindolin-2-yl)benzonitrile

SMILES C(#N)c1ccc(cc1)N2C(=O)c3cccc(c3C2=O)C

Canonical_SMILES N#Cc1ccc(cc1)N1C(=O)c2c(C1=O)c(C)ccc2

InChI 1/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3

InChI_3D 1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3

AuxInfo 1/0/N:16,2,6,5,3,4,7,8,1,12,9,13,10,11,14,15,17,18,19,20/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;;;d2;s2;d3;s4;s1s3d4;s5;d10;d6s11;s7d8;s10;s11;s12;t1;s13s14s15;d14;d15;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:7.2962,-.5034,0;;5.7988,-1.371,0;5.7987,.364,0;.868,.5079,0;0,-1.0058,0;4.7936,-1.371,0;4.7935,.364,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;8.2962,-.5033,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;.868,1.0079,0;-.4327,-1.2564,0;4.5449,-1.8048,0;4.5447,.7977,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;

Duplicates DB07511

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07511.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07511.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07511.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	MVYDBJXCIFMINH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.73228
PSA	61.17
MR	76.64
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.45388
PM7_Total_Energy_ev	-3062.01674
PM7_Electronic_Energy_ev	-19917.42305
PM7_Dipole_Debye	7.36473
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-1.701
PM7_COSMO_Area_square_ang	278.21
PM7_COSMO_Volue_cubic_ang	302.94
PM7_Electron_Affinity_ev	1.701
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.714
PM7_Electronigativity_ev	5.714
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	4.068003488661849
OPENEYE_Name	4-(4-methyl-1,3-dioxo-isoindolin-2-yl)benzonitrile
SMILES	C(#N)c1ccc(cc1)N2C(=O)c3cccc(c3C2=O)C
Canonical_SMILES	N#Cc1ccc(cc1)N1C(=O)c2c(C1=O)c(C)ccc2
InChI	1/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
InChI_3D	1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
AuxInfo	1/0/N:16,2,6,5,3,4,7,8,1,12,9,13,10,11,14,15,17,18,19,20/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;;;d2;s2;d3;s4;s1s3d4;s5;d10;d6s11;s7d8;s10;s11;s12;t1;s13s14s15;d14;d15;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:7.2962,-.5034,0;;5.7988,-1.371,0;5.7987,.364,0;.868,.5079,0;0,-1.0058,0;4.7936,-1.371,0;4.7935,.364,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;8.2962,-.5033,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;.868,1.0079,0;-.4327,-1.2564,0;4.5449,-1.8048,0;4.5447,.7977,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;
Duplicates	DB07511
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07511.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07511.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07511.sdf