CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195099 (2537772)

Formula C₁₆H₁₂N₄O

MW 276.3

InChIKey VSFYHXIMMJUORB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

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 2.24

logP 2.92238

PSA 74.59

MR 77.5127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.70411

PM7_Total_Energy_ev -3164.68217

PM7_Electronic_Energy_ev -20318.57619

PM7_Dipole_Debye 0.61076

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 312.14

PM7_COSMO_Volue_cubic_ang 327.65

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.4133648681941366

OPENEYE_Name 4-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxymethyl]benzonitrile

SMILES C(#N)c1ccc(cc1)COc2ccc(nc2)c3ccn[nH]3

Canonical_SMILES N#Cc1ccc(cc1)COc1ccc(nc1)c1ccn[nH]1

InChI 1/C16H12N4O/c17-9-12-1-3-13(4-2-12)11-21-14-5-6-15(18-10-14)16-7-8-19-20-16/h1-8,10H,11H2,(H,19,20)/f/h20H

InChI_3D 1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)11-21-14-5-6-15(18-10-14)16-7-8-19-20-16/h1-8,10H,11H2,(H,19,20)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,16,11,12,13,14,15,17,18,19,20,21/E:(1,2)(3,4)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s8;;s1s2d3;s4d5;s6d10;s7;d8s14;s12;t1;s10d14;d9;s15s19;s13s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s20;/rC:6.0756,2.4951,0;5.2103,.9964,0;4.3449,2.5002,0;4.339,.495,0;3.4737,1.9988,0;;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;5.2088,1.9964,0;3.4663,.9937,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.5995,.495,0;6.9423,2.9939,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;1.7328,-.0038,0;5.6433,.7464,0;4.3464,3.0002,0;4.3398,-.005,0;3.0418,2.2508,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;

Duplicates CHEMBL5195099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195099.sdf

Formula	C₁₆H₁₂N₄O
MW	276.3
InChIKey	VSFYHXIMMJUORB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
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	2.24
logP	2.92238
PSA	74.59
MR	77.5127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.70411
PM7_Total_Energy_ev	-3164.68217
PM7_Electronic_Energy_ev	-20318.57619
PM7_Dipole_Debye	0.61076
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	312.14
PM7_COSMO_Volue_cubic_ang	327.65
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.4133648681941366
OPENEYE_Name	4-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxymethyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)COc2ccc(nc2)c3ccn[nH]3
Canonical_SMILES	N#Cc1ccc(cc1)COc1ccc(nc1)c1ccn[nH]1
InChI	1/C16H12N4O/c17-9-12-1-3-13(4-2-12)11-21-14-5-6-15(18-10-14)16-7-8-19-20-16/h1-8,10H,11H2,(H,19,20)/f/h20H
InChI_3D	1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)11-21-14-5-6-15(18-10-14)16-7-8-19-20-16/h1-8,10H,11H2,(H,19,20)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,16,11,12,13,14,15,17,18,19,20,21/E:(1,2)(3,4)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s8;;s1s2d3;s4d5;s6d10;s7;d8s14;s12;t1;s10d14;d9;s15s19;s13s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s20;/rC:6.0756,2.4951,0;5.2103,.9964,0;4.3449,2.5002,0;4.339,.495,0;3.4737,1.9988,0;;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;5.2088,1.9964,0;3.4663,.9937,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.5995,.495,0;6.9423,2.9939,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;1.7328,-.0038,0;5.6433,.7464,0;4.3464,3.0002,0;4.3398,-.005,0;3.0418,2.2508,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5195099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195099.sdf