CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104240 (4393)

Formula C₁₈H₁₅N₅O₂

MW 333.35

InChIKey RVYOYPAKDVQWTP-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.9519

PSA 88.86

MR 93.3514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.89317

PM7_Total_Energy_ev -3931.83937

PM7_Electronic_Energy_ev -28121.11722

PM7_Dipole_Debye 7.74053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 350.68

PM7_COSMO_Volue_cubic_ang 378.58

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 2.865185722026551

OPENEYE_Name ~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-1~{H}-1,2,4-triazol-3-amine

SMILES c1ccc(cc1)c2nc(n[nH]2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)Nc1n[nH]c(n1)c1ccccc1

InChI 1/C18H15N5O2/c1-24-15-9-13(7-8-14(15)16-10-19-11-25-16)20-18-21-17(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23)/f/h20,22H

InChI_3D 1S/C18H15N5O2/c1-24-15-9-13(7-8-14(15)16-10-19-11-25-16)20-18-21-17(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23)

AuxInfo 1/1/N:18,1,2,3,4,5,7,6,8,9,10,11,13,12,14,15,16,17,19,23,20,22,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s12;s11;;;s9d10;d16s17;d17;s16s21;s13s17;s10s15;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;s23;/rC:-2.9549,7.516,0;-3.9495,7.4112,0;-2.3622,6.7106,0;-4.3554,6.4917,0;-2.7682,5.791,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-3.7668,5.6769,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.1707,4.762,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-3.6653,3.8992,0;-5.2502,3.5544,0;-5.1492,4.5539,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-2.753,7.9735,0;-4.244,7.8152,0;-1.8652,6.7651,0;-4.8526,6.4393,0;-2.4718,5.3883,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-5.5214,4.8877,0;-4.4902,1.839,0;

Duplicates CHEMBL104240

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104240.sdf

Formula	C₁₈H₁₅N₅O₂
MW	333.35
InChIKey	RVYOYPAKDVQWTP-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.9519
PSA	88.86
MR	93.3514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.89317
PM7_Total_Energy_ev	-3931.83937
PM7_Electronic_Energy_ev	-28121.11722
PM7_Dipole_Debye	7.74053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	350.68
PM7_COSMO_Volue_cubic_ang	378.58
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	2.865185722026551
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-1~{H}-1,2,4-triazol-3-amine
SMILES	c1ccc(cc1)c2nc(n[nH]2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)Nc1n[nH]c(n1)c1ccccc1
InChI	1/C18H15N5O2/c1-24-15-9-13(7-8-14(15)16-10-19-11-25-16)20-18-21-17(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23)/f/h20,22H
InChI_3D	1S/C18H15N5O2/c1-24-15-9-13(7-8-14(15)16-10-19-11-25-16)20-18-21-17(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:18,1,2,3,4,5,7,6,8,9,10,11,13,12,14,15,16,17,19,23,20,22,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s12;s11;;;s9d10;d16s17;d17;s16s21;s13s17;s10s15;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;s23;/rC:-2.9549,7.516,0;-3.9495,7.4112,0;-2.3622,6.7106,0;-4.3554,6.4917,0;-2.7682,5.791,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-3.7668,5.6769,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.1707,4.762,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-3.6653,3.8992,0;-5.2502,3.5544,0;-5.1492,4.5539,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-2.753,7.9735,0;-4.244,7.8152,0;-1.8652,6.7651,0;-4.8526,6.4393,0;-2.4718,5.3883,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-5.5214,4.8877,0;-4.4902,1.839,0;
Duplicates	CHEMBL104240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104240.sdf