CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101822_t1 (1962)

Formula C₁₇H₁₄N₆O₂

MW 334.34

InChIKey XBUMIYPTGRFOGA-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.37938

PSA 108.36

MR 91.6194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.2004

PM7_Total_Energy_ev -3981.34903

PM7_Electronic_Energy_ev -29085.3526

PM7_Dipole_Debye 5.31355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 352.75

PM7_COSMO_Volue_cubic_ang 383.99

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.106474866717441

OPENEYE_Name 1-cyano-2-(3-methoxy-4-oxazol-5-yl-phenyl)-3-(3-pyridyl)guanidine

SMILES C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccnc3

Canonical_SMILES N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccnc1

InChI 1/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)/f/h21,23H

InChI_3D 1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)

AuxInfo 1/1/N:17,2,4,5,3,7,6,8,9,1,10,13,12,11,14,15,16,18,19,20,22,23,21,25,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;;;s3;s4d8;s5d6;s6d11;d9s11;;;t1;d7s8;s9d10;s12s16;s1s16;s13w16;s10s15;s14s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s21;s22;/rC:4.1167,1.6178,0;-.8675,.4975,0;3.2394,-3.6322,0;;3.2452,-2.6322,0;4.9804,-2.6373,0;-.8675,1.5027,0;.8675,1.5027,0;3.284,-6.4679,0;4.5891,-7.4308,0;4.1085,-4.1374,0;.8675,.4975,0;4.1113,-2.1322,0;4.9834,-3.6425,0;4.0983,-5.8873,0;3.2485,.119,0;5.845,-5.145,0;4.9835,2.1165,0;0,2.0104,0;3.5875,-7.4222,0;2.3818,-.3797,0;3.25,1.119,0;4.1138,-.3822,0;4.9058,-6.4775,0;5.8479,-4.145,0;-1.3001,.2469,0;2.8053,-3.8804,0;0,-.5,0;2.8129,-2.381,0;5.4134,-2.3873,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8097,-6.3098,0;4.8799,-7.8375,0;5.345,-5.1435,0;6.345,-5.1464,0;5.8436,-5.645,0;2.381,-.8797,0;2.8173,1.3697,0;

Duplicates CHEMBL101822_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t1.sdf

Formula	C₁₇H₁₄N₆O₂
MW	334.34
InChIKey	XBUMIYPTGRFOGA-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.37938
PSA	108.36
MR	91.6194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.2004
PM7_Total_Energy_ev	-3981.34903
PM7_Electronic_Energy_ev	-29085.3526
PM7_Dipole_Debye	5.31355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	352.75
PM7_COSMO_Volue_cubic_ang	383.99
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.106474866717441
OPENEYE_Name	1-cyano-2-(3-methoxy-4-oxazol-5-yl-phenyl)-3-(3-pyridyl)guanidine
SMILES	C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccnc3
Canonical_SMILES	N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccnc1
InChI	1/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)/f/h21,23H
InChI_3D	1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)
AuxInfo	1/1/N:17,2,4,5,3,7,6,8,9,1,10,13,12,11,14,15,16,18,19,20,22,23,21,25,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;;;s3;s4d8;s5d6;s6d11;d9s11;;;t1;d7s8;s9d10;s12s16;s1s16;s13w16;s10s15;s14s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s21;s22;/rC:4.1167,1.6178,0;-.8675,.4975,0;3.2394,-3.6322,0;;3.2452,-2.6322,0;4.9804,-2.6373,0;-.8675,1.5027,0;.8675,1.5027,0;3.284,-6.4679,0;4.5891,-7.4308,0;4.1085,-4.1374,0;.8675,.4975,0;4.1113,-2.1322,0;4.9834,-3.6425,0;4.0983,-5.8873,0;3.2485,.119,0;5.845,-5.145,0;4.9835,2.1165,0;0,2.0104,0;3.5875,-7.4222,0;2.3818,-.3797,0;3.25,1.119,0;4.1138,-.3822,0;4.9058,-6.4775,0;5.8479,-4.145,0;-1.3001,.2469,0;2.8053,-3.8804,0;0,-.5,0;2.8129,-2.381,0;5.4134,-2.3873,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8097,-6.3098,0;4.8799,-7.8375,0;5.345,-5.1435,0;6.345,-5.1464,0;5.8436,-5.645,0;2.381,-.8797,0;2.8173,1.3697,0;
Duplicates	CHEMBL101822_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t1.sdf