CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100218_p0_t0 (242)

Formula C₁₇H₁₈FN₅O

MW 327.36

InChIKey BNZSXIWZZUGARM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

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 2.44

logP 2.3404

PSA 66.55

MR 92.056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.40158

PM7_Total_Energy_ev -4020.89723

PM7_Electronic_Energy_ev -29834.11464

PM7_Dipole_Debye 1.8547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 335.94

PM7_COSMO_Volue_cubic_ang 371.99

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.027734482758621

OPENEYE_Name (12~{S})-4-(2-fluorophenyl)-12-isopropyl-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)C(C)C)F

Canonical_SMILES CC(N1CCc2c(C1)c1nc(nn1c(n2)O)c1ccccc1F)C

InChI 1/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)/f/h24H

InChI_3D 1S/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)

AuxInfo 1/1/N:15,16,1,2,3,4,13,14,12,17,5,9,6,10,7,8,11,24,20,18,19,22,21,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;;s15s16;s7d8;d7;s10d11;s8s11s19;s12s14s17;s11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s23;/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;;-2.3855,2.3737,0;-1.0206,2.7437,0;-1.5181,1.8762,0;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;-2.6343,1.94,0;-2.1368,2.8074,0;-2.8193,2.6225,0;-1.4543,2.9924,0;-.7718,3.1774,0;-.5868,2.4949,0;-1.7668,1.4425,0;4.7739,-.2474,0;

Duplicates CHEMBL100218_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t0.sdf

Formula	C₁₇H₁₈FN₅O
MW	327.36
InChIKey	BNZSXIWZZUGARM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
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	2.44
logP	2.3404
PSA	66.55
MR	92.056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.40158
PM7_Total_Energy_ev	-4020.89723
PM7_Electronic_Energy_ev	-29834.11464
PM7_Dipole_Debye	1.8547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	335.94
PM7_COSMO_Volue_cubic_ang	371.99
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.027734482758621
OPENEYE_Name	(12~{S})-4-(2-fluorophenyl)-12-isopropyl-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)C(C)C)F
Canonical_SMILES	CC(N1CCc2c(C1)c1nc(nn1c(n2)O)c1ccccc1F)C
InChI	1/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)/f/h24H
InChI_3D	1S/C17H18FN5O/c1-10(2)22-8-7-14-12(9-22)16-20-15(21-23(16)17(24)19-14)11-5-3-4-6-13(11)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)
AuxInfo	1/1/N:15,16,1,2,3,4,13,14,12,17,5,9,6,10,7,8,11,24,20,18,19,22,21,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s9;s10;s13;;;s15s16;s7d8;d7;s10d11;s8s11s19;s12s14s17;s11;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s23;/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;;-2.3855,2.3737,0;-1.0206,2.7437,0;-1.5181,1.8762,0;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;-2.6343,1.94,0;-2.1368,2.8074,0;-2.8193,2.6225,0;-1.4543,2.9924,0;-.7718,3.1774,0;-.5868,2.4949,0;-1.7668,1.4425,0;4.7739,-.2474,0;
Duplicates	CHEMBL100218_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100218_p0_t0.sdf