CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189796_t0 (2531919)

Formula C₁₈H₁₄N₄

MW 286.34

InChIKey NGNHXYCLUMQSKR-WAVQYLLINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.4553

PSA 67.59

MR 89.1651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.37969

PM7_Total_Energy_ev -3142.65592

PM7_Electronic_Energy_ev -22950.50438

PM7_Dipole_Debye 3.7786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 306.13

PM7_COSMO_Volue_cubic_ang 337.93

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 2.722906275358399

OPENEYE_Name 4,6-diphenyl-1~{H}-pyrazolo[3,4-b]pyridin-3-amine

SMILES c1ccc(cc1)c2cc(nc3c2c(n[nH]3)N)c4ccccc4

Canonical_SMILES Nc1n[nH]c2c1c(cc(n2)c1ccccc1)c1ccccc1

InChI 1/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)/f/h22H,19H2

InChI_3D 1S/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,18,17,22,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11s12s13;s11s14;d12;s12;d16s17;d18;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s22;/rC:.868,4.2683,0;-2.605,-2.5147,0;1.7355,3.7708,0;.0005,3.7708,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;1.7355,2.7656,0;.0005,2.7656,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;.868,4.7683,0;-3.0376,-2.7653,0;2.1681,4.0214,0;-.4321,4.0214,0;-3.043,-1.2659,0;-1.7397,-3.516,0;2.1692,2.5169,0;-.4332,2.5169,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-.4337,.2487,0;2.8483,-1.7939,0;2.6683,1.6336,0;3.4919,1.366,0;

Duplicates CHEMBL5189796_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189796_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189796_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189796_t0.sdf

Formula	C₁₈H₁₄N₄
MW	286.34
InChIKey	NGNHXYCLUMQSKR-WAVQYLLINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.4553
PSA	67.59
MR	89.1651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.37969
PM7_Total_Energy_ev	-3142.65592
PM7_Electronic_Energy_ev	-22950.50438
PM7_Dipole_Debye	3.7786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	306.13
PM7_COSMO_Volue_cubic_ang	337.93
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	2.722906275358399
OPENEYE_Name	4,6-diphenyl-1~{H}-pyrazolo[3,4-b]pyridin-3-amine
SMILES	c1ccc(cc1)c2cc(nc3c2c(n[nH]3)N)c4ccccc4
Canonical_SMILES	Nc1n[nH]c2c1c(cc(n2)c1ccccc1)c1ccccc1
InChI	1/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)/f/h22H,19H2
InChI_3D	1S/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,12,18,17,22,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;d11s12s13;s11s14;d12;s12;d16s17;d18;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s22;/rC:.868,4.2683,0;-2.605,-2.5147,0;1.7355,3.7708,0;.0005,3.7708,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;1.7355,2.7656,0;.0005,2.7656,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;.868,4.7683,0;-3.0376,-2.7653,0;2.1681,4.0214,0;-.4321,4.0214,0;-3.043,-1.2659,0;-1.7397,-3.516,0;2.1692,2.5169,0;-.4332,2.5169,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-.4337,.2487,0;2.8483,-1.7939,0;2.6683,1.6336,0;3.4919,1.366,0;
Duplicates	CHEMBL5189796_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189796_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189796_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189796_t0.sdf