CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183419 (98233)

Formula C₁₄H₉N₃O

MW 235.24

InChIKey DBKGQNIJZACCGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.38566

PSA 82.83

MR 66.7924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.87378

PM7_Total_Energy_ev -2692.84217

PM7_Electronic_Energy_ev -16806.959

PM7_Dipole_Debye 4.47646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 260.26

PM7_COSMO_Volue_cubic_ang 284.95

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 3.4205705274411975

OPENEYE_Name 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile

SMILES C(#N)c1cccc(c1Oc2ccc(cc2)N)C#N

Canonical_SMILES N#Cc1cccc(c1Oc1ccc(cc1)N)C#N

InChI 1/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2

InChI_3D 1S/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2

AuxInfo 1/0/N:3,4,5,6,7,8,9,1,2,10,11,12,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:27nCCCCCCCCCCCCCCNNNOHHHHHHHHH/rB:;;d3;s3;;;d6;s7;s1s4;s2d5;s6d7;s8d9;d10s11;t1;t2;s12;s13s14;s3;s4;s5;s6;s7;s8;s9;s17;s17;/rC:-1.735,2.0001,0;1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;2.61,4.2656,0;1.7425,5.7681,0;1.7395,3.763,0;.872,5.2655,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.2656,0;.866,4.2604,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.0162,0;1.7432,6.2681,0;1.7409,3.263,0;.4397,5.5168,0;3.4731,6.2656,0;3.9061,5.5156,0;

Duplicates ChEBI183419

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183419.sdf

Formula	C₁₄H₉N₃O
MW	235.24
InChIKey	DBKGQNIJZACCGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.38566
PSA	82.83
MR	66.7924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.87378
PM7_Total_Energy_ev	-2692.84217
PM7_Electronic_Energy_ev	-16806.959
PM7_Dipole_Debye	4.47646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	260.26
PM7_COSMO_Volue_cubic_ang	284.95
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	3.4205705274411975
OPENEYE_Name	2-(4-aminophenoxy)benzene-1,3-dicarbonitrile
SMILES	C(#N)c1cccc(c1Oc2ccc(cc2)N)C#N
Canonical_SMILES	N#Cc1cccc(c1Oc1ccc(cc1)N)C#N
InChI	1/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2
InChI_3D	1S/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2
AuxInfo	1/0/N:3,4,5,6,7,8,9,1,2,10,11,12,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:27nCCCCCCCCCCCCCCNNNOHHHHHHHHH/rB:;;d3;s3;;;d6;s7;s1s4;s2d5;s6d7;s8d9;d10s11;t1;t2;s12;s13s14;s3;s4;s5;s6;s7;s8;s9;s17;s17;/rC:-1.735,2.0001,0;1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;2.61,4.2656,0;1.7425,5.7681,0;1.7395,3.763,0;.872,5.2655,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.2656,0;.866,4.2604,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.0162,0;1.7432,6.2681,0;1.7409,3.263,0;.4397,5.5168,0;3.4731,6.2656,0;3.9061,5.5156,0;
Duplicates	ChEBI183419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183419.sdf