CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06860 (6179)

Formula C₁₄H₉ClN₂O₂

MW 272.69

InChIKey YDJMWNHJNJVVMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

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 2.63

logP 2.909

PSA 50.27

MR 74.73

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.75251

PM7_Total_Energy_ev -3070.25447

PM7_Electronic_Energy_ev -19546.50704

PM7_Dipole_Debye 6.67735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev -1.712

PM7_COSMO_Area_square_ang 268.71

PM7_COSMO_Volue_cubic_ang 291.14

PM7_Electron_Affinity_ev 1.712

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -5.9305

PM7_Electronigativity_ev 5.9305

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 4.1686417269171505

OPENEYE_Name 2-(2-chloro-4-pyridyl)-4-methyl-isoindoline-1,3-dione

SMILES c1cc2c(c(c1)C)C(=O)N(C2=O)c3ccnc(c3)Cl

Canonical_SMILES Clc1nccc(c1)N1C(=O)c2c(C1=O)c(C)ccc2

InChI 1/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3

InChI_3D 1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3

AuxInfo 1/0/N:14,1,3,2,4,6,5,9,10,7,11,8,12,13,19,15,16,17,18/rA:28nCCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;d3s8;s4d5;s5;s7;s8;s9;s6d11;s10s12s13;d12;d13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;/rC:;.868,.5079,0;0,-1.0058,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;4.2858,-.5035,0;5.7886,-1.371,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;6.2962,-.5034,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.286,-2.2384,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;

Duplicates DB06860

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06860.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06860.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06860.sdf

Formula	C₁₄H₉ClN₂O₂
MW	272.69
InChIKey	YDJMWNHJNJVVMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
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	2.63
logP	2.909
PSA	50.27
MR	74.73
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.75251
PM7_Total_Energy_ev	-3070.25447
PM7_Electronic_Energy_ev	-19546.50704
PM7_Dipole_Debye	6.67735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	-1.712
PM7_COSMO_Area_square_ang	268.71
PM7_COSMO_Volue_cubic_ang	291.14
PM7_Electron_Affinity_ev	1.712
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-5.9305
PM7_Electronigativity_ev	5.9305
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	4.1686417269171505
OPENEYE_Name	2-(2-chloro-4-pyridyl)-4-methyl-isoindoline-1,3-dione
SMILES	c1cc2c(c(c1)C)C(=O)N(C2=O)c3ccnc(c3)Cl
Canonical_SMILES	Clc1nccc(c1)N1C(=O)c2c(C1=O)c(C)ccc2
InChI	1/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
InChI_3D	1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
AuxInfo	1/0/N:14,1,3,2,4,6,5,9,10,7,11,8,12,13,19,15,16,17,18/rA:28nCCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;d3s8;s4d5;s5;s7;s8;s9;s6d11;s10s12s13;d12;d13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;/rC:;.868,.5079,0;0,-1.0058,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;4.2858,-.5035,0;5.7886,-1.371,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;6.2962,-.5034,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.286,-2.2384,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;
Duplicates	DB06860
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06860.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06860.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06860.sdf