CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101053_p0_t0 (1117)

Formula C₁₆H₁₆FN₅O

MW 313.34

InChIKey WIDQDUQBGXAYGG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

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 1.9

logP 1.9519

PSA 66.55

MR 87.249

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.6966

PM7_Total_Energy_ev -3870.98425

PM7_Electronic_Energy_ev -27763.45198

PM7_Dipole_Debye 1.92848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 320.72

PM7_COSMO_Volue_cubic_ang 350.45

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.054756242905789

OPENEYE_Name (12~{S})-12-ethyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,7-tetraen-7-ol

SMILES c1ccc(c(c1)c2nc3c4c(nc(n3n2)O)CCN(C4)CC)F

Canonical_SMILES CCN1CCc2c(C1)c1nc(nn1c(n2)O)c1ccccc1F

InChI 1/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)/f/h23H

InChI_3D 1S/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)

AuxInfo 1/1/N:15,16,1,2,3,4,13,14,12,5,9,6,10,7,8,11,23,19,17,18,21,20,22/F:m/rA:39cCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;s15;s7d8;d7;s10d11;s8s11s18;s12s14s16;s11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s22;/rC:4.3201,5.1994,0;5.3202,5.2021,0;3.8174,4.335,0;5.8225,4.3314,0;4.3198,3.4643,0;5.3249,3.4581,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4748,.0022,0;.8679,1.5134,0;.8679,-.4978,0;;-1.7349,2.0006,0;-.8675,1.5031,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;3.3174,4.3358,0;6.3225,4.3328,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-1.9837,1.5669,0;-1.4862,2.4343,0;-2.1687,2.2493,0;-.6187,1.9368,0;-1.1162,1.0694,0;4.7739,-.2474,0;

Duplicates CHEMBL101053_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t0.sdf

Formula	C₁₆H₁₆FN₅O
MW	313.34
InChIKey	WIDQDUQBGXAYGG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
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	1.9
logP	1.9519
PSA	66.55
MR	87.249
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.6966
PM7_Total_Energy_ev	-3870.98425
PM7_Electronic_Energy_ev	-27763.45198
PM7_Dipole_Debye	1.92848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	320.72
PM7_COSMO_Volue_cubic_ang	350.45
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.054756242905789
OPENEYE_Name	(12~{S})-12-ethyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,7-tetraen-7-ol
SMILES	c1ccc(c(c1)c2nc3c4c(nc(n3n2)O)CCN(C4)CC)F
Canonical_SMILES	CCN1CCc2c(C1)c1nc(nn1c(n2)O)c1ccccc1F
InChI	1/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)/f/h23H
InChI_3D	1S/C16H16FN5O/c1-2-21-8-7-13-11(9-21)15-19-14(20-22(15)16(23)18-13)10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,23)
AuxInfo	1/1/N:15,16,1,2,3,4,13,14,12,5,9,6,10,7,8,11,23,19,17,18,21,20,22/F:m/rA:39cCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;s15;s7d8;d7;s10d11;s8s11s18;s12s14s16;s11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s22;/rC:4.3201,5.1994,0;5.3202,5.2021,0;3.8174,4.335,0;5.8225,4.3314,0;4.3198,3.4643,0;5.3249,3.4581,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4748,.0022,0;.8679,1.5134,0;.8679,-.4978,0;;-1.7349,2.0006,0;-.8675,1.5031,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;3.3174,4.3358,0;6.3225,4.3328,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-1.9837,1.5669,0;-1.4862,2.4343,0;-2.1687,2.2493,0;-.6187,1.9368,0;-1.1162,1.0694,0;4.7739,-.2474,0;
Duplicates	CHEMBL101053_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101053_p0_t0.sdf