CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188538 (2530523)

Formula C₂₀H₁₂N₄O

MW 324.34

InChIKey RYLITWWKMUTZLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.21796

PSA 92.53

MR 93.949

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.60198

PM7_Total_Energy_ev -3654.90693

PM7_Electronic_Energy_ev -25456.9854

PM7_Dipole_Debye 6.61625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 359.41

PM7_COSMO_Volue_cubic_ang 389.14

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 4.061982547357266

OPENEYE_Name 4-[(~{E})-(4-hydroxy-3-phenyl-phenyl)azo]phthalonitrile

SMILES C(#N)c1ccc(cc1C#N)N=Nc2ccc(c(c2)c3ccccc3)O

Canonical_SMILES N#Cc1cc(/N=N/c2ccc(c(c2)c2ccccc2)O)ccc1C#N

InChI 1/C20H12N4O/c21-12-15-6-7-17(10-16(15)13-22)23-24-18-8-9-20(25)19(11-18)14-4-2-1-3-5-14/h1-11,25H

InChI_3D 1S/C20H12N4O/c21-12-15-6-7-17(10-16(15)13-22)23-24-18-8-9-20(25)19(11-18)14-4-2-1-3-5-14/h1-11,25H/b24-23+

AuxInfo 1/0/N:3,4,5,7,8,6,9,10,11,12,13,1,2,16,14,15,18,19,17,20,21,22,23,24,25/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;;d3;s3;;s4;d5;d6;;d10;;;s1s6;s2s12d14;d7s8;s13s16;s9d12;s10d13;s11d17;t1;t2;s18;s19w23;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;/rC:-6.0831,6.5003,0;-6.0808,4.5015,0;;-.8675,.4975,0;.8675,.4975,0;-4.3525,6.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4805,6.0079,0;-.0089,5.0155,0;.8631,4.5155,0;-4.3436,4.5028,0;-.872,3.5104,0;-5.2156,6.0028,0;-5.2156,5.0028,0;0,2.0104,0;0,3.0104,0;-3.4716,5.0028,0;-.8721,4.5105,0;.872,3.5104,0;-6.9506,6.9977,0;-6.9461,4.0002,0;-2.6041,4.5053,0;-1.7396,5.0079,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3547,7.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.049,6.2604,0;-.0111,5.5155,0;1.2946,4.7681,0;-4.3436,4.0028,0;-1.3046,3.2598,0;2.1717,3.2642,0;

Duplicates CHEMBL5188538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188538.sdf

Formula	C₂₀H₁₂N₄O
MW	324.34
InChIKey	RYLITWWKMUTZLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.21796
PSA	92.53
MR	93.949
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.60198
PM7_Total_Energy_ev	-3654.90693
PM7_Electronic_Energy_ev	-25456.9854
PM7_Dipole_Debye	6.61625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	359.41
PM7_COSMO_Volue_cubic_ang	389.14
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	4.061982547357266
OPENEYE_Name	4-[(~{E})-(4-hydroxy-3-phenyl-phenyl)azo]phthalonitrile
SMILES	C(#N)c1ccc(cc1C#N)N=Nc2ccc(c(c2)c3ccccc3)O
Canonical_SMILES	N#Cc1cc(/N=N/c2ccc(c(c2)c2ccccc2)O)ccc1C#N
InChI	1/C20H12N4O/c21-12-15-6-7-17(10-16(15)13-22)23-24-18-8-9-20(25)19(11-18)14-4-2-1-3-5-14/h1-11,25H
InChI_3D	1S/C20H12N4O/c21-12-15-6-7-17(10-16(15)13-22)23-24-18-8-9-20(25)19(11-18)14-4-2-1-3-5-14/h1-11,25H/b24-23+
AuxInfo	1/0/N:3,4,5,7,8,6,9,10,11,12,13,1,2,16,14,15,18,19,17,20,21,22,23,24,25/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;;d3;s3;;s4;d5;d6;;d10;;;s1s6;s2s12d14;d7s8;s13s16;s9d12;s10d13;s11d17;t1;t2;s18;s19w23;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;/rC:-6.0831,6.5003,0;-6.0808,4.5015,0;;-.8675,.4975,0;.8675,.4975,0;-4.3525,6.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4805,6.0079,0;-.0089,5.0155,0;.8631,4.5155,0;-4.3436,4.5028,0;-.872,3.5104,0;-5.2156,6.0028,0;-5.2156,5.0028,0;0,2.0104,0;0,3.0104,0;-3.4716,5.0028,0;-.8721,4.5105,0;.872,3.5104,0;-6.9506,6.9977,0;-6.9461,4.0002,0;-2.6041,4.5053,0;-1.7396,5.0079,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3547,7.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.049,6.2604,0;-.0111,5.5155,0;1.2946,4.7681,0;-4.3436,4.0028,0;-1.3046,3.2598,0;2.1717,3.2642,0;
Duplicates	CHEMBL5188538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188538.sdf