CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185049 (2526807)

Formula C₂₀H₁₁N₅O

MW 337.34

InChIKey NPUPJCWNSCWJMH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.16056

PSA 98.38

MR 95.2707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.36148

PM7_Total_Energy_ev -3827.71057

PM7_Electronic_Energy_ev -28304.42606

PM7_Dipole_Debye 7.57284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.52

PM7_COSMO_Area_square_ang 351.44

PM7_COSMO_Volue_cubic_ang 390.59

PM7_Electron_Affinity_ev 1.52

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.754770074877356

OPENEYE_Name 4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]oxy]benzene-1,3-dicarbonitrile

SMILES C(#N)c1ccc(c(c1)C#N)Oc2ccc3c(c2)c(n[nH]3)c4ccncc4

Canonical_SMILES N#Cc1cc(C#N)ccc1Oc1ccc2c(c1)c(n[nH]2)c1ccncc1

InChI 1/C20H11N5O/c21-11-13-1-4-19(15(9-13)12-22)26-16-2-3-18-17(10-16)20(25-24-18)14-5-7-23-8-6-14/h1-10H,(H,24,25)/f/h24H

InChI_3D 1S/C20H11N5O/c21-11-13-1-4-19(15(9-13)12-22)26-16-2-3-18-17(10-16)20(25-24-18)14-5-7-23-8-6-14/h1-10H,(H,24,25)

AuxInfo 1/1/N:3,6,4,5,7,8,11,12,9,10,1,2,13,16,14,18,15,17,19,20,21,22,23,25,24,26/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;;;d3;d4;;;;;d7;s8;s1s3d9;s2s9;s10;s7d8;s4d15;s6d10;s5d14;s15s16;t1;t2;s11d12;d20;s17s24;s18s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;/rC:-1.5087,-4.8875,0;-3.2479,-1.8898,0;-.6433,-3.3888,0;.868,1.5137,0;-.6447,-2.3836,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-2.3783,-3.3912,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-1.5101,-3.8875,0;-2.3797,-2.386,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;2.6938,-.3126,0;-1.5073,-5.8875,0;-4.1161,-1.3936,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-.2103,-3.6388,0;.868,2.0137,0;-.2113,-2.1343,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-2.8106,-3.6425,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;

Duplicates CHEMBL5185049

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185049.sdf

Formula	C₂₀H₁₁N₅O
MW	337.34
InChIKey	NPUPJCWNSCWJMH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.16056
PSA	98.38
MR	95.2707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.36148
PM7_Total_Energy_ev	-3827.71057
PM7_Electronic_Energy_ev	-28304.42606
PM7_Dipole_Debye	7.57284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.52
PM7_COSMO_Area_square_ang	351.44
PM7_COSMO_Volue_cubic_ang	390.59
PM7_Electron_Affinity_ev	1.52
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.754770074877356
OPENEYE_Name	4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]oxy]benzene-1,3-dicarbonitrile
SMILES	C(#N)c1ccc(c(c1)C#N)Oc2ccc3c(c2)c(n[nH]3)c4ccncc4
Canonical_SMILES	N#Cc1cc(C#N)ccc1Oc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C20H11N5O/c21-11-13-1-4-19(15(9-13)12-22)26-16-2-3-18-17(10-16)20(25-24-18)14-5-7-23-8-6-14/h1-10H,(H,24,25)/f/h24H
InChI_3D	1S/C20H11N5O/c21-11-13-1-4-19(15(9-13)12-22)26-16-2-3-18-17(10-16)20(25-24-18)14-5-7-23-8-6-14/h1-10H,(H,24,25)
AuxInfo	1/1/N:3,6,4,5,7,8,11,12,9,10,1,2,13,16,14,18,15,17,19,20,21,22,23,25,24,26/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;;;d3;d4;;;;;d7;s8;s1s3d9;s2s9;s10;s7d8;s4d15;s6d10;s5d14;s15s16;t1;t2;s11d12;d20;s17s24;s18s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;/rC:-1.5087,-4.8875,0;-3.2479,-1.8898,0;-.6433,-3.3888,0;.868,1.5137,0;-.6447,-2.3836,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-2.3783,-3.3912,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-1.5101,-3.8875,0;-2.3797,-2.386,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;2.6938,-.3126,0;-1.5073,-5.8875,0;-4.1161,-1.3936,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-.2103,-3.6388,0;.868,2.0137,0;-.2113,-2.1343,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-2.8106,-3.6425,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;
Duplicates	CHEMBL5185049
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185049.sdf