CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195592_p7 (2538329)

Formula C₁₈H₂₀FN₆O

MW 355.4

InChIKey DVUXAOANTGIHEF-GICUXPGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.9255

PSA 62.2

MR 97.0367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.37352

PM7_Total_Energy_ev -4348.9442

PM7_Electronic_Energy_ev -33607.04176

PM7_Dipole_Debye 16.40309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.779

PM7_LUMO_Energy_ev -4.3

PM7_COSMO_Area_square_ang 362.27

PM7_COSMO_Volue_cubic_ang 409.89

PM7_Electron_Affinity_ev 4.3

PM7_Ionization_Energy_ev 11.779

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -8.0395

PM7_Electronigativity_ev 8.0395

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 8.642005649150956

OPENEYE_Name (2~{R},4~{R},6~{R})-10-(2-fluorophenyl)-4-[(1-methylimidazol-2-yl)methyl]-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1ccc(c(c1)c2c3n(nn2)C4C[NH+](CC4OC3)Cc5nccn5C)F

Canonical_SMILES Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](C1)Cc1nccn1C

InChI 1/C18H19FN6O/c1-23-7-6-20-17(23)10-24-8-14-16(9-24)26-11-15-18(21-22-25(14)15)12-4-2-3-5-13(12)19/h2-7,14,16H,8-11H2,1H3/p+1/fC18H20FN6O/h24H/q+1

InChI_3D 1S/C18H19FN6O/c1-23-7-6-20-17(23)10-24-8-14-16(9-24)26-11-15-18(21-22-25(14)15)12-4-2-3-5-13(12)19/h2-7,14,16H,8-11H2,1H3/p+1/t14-,16-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,13,14,18,12,7,8,15,10,16,11,9,26,19,20,21,22,24,23,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s7;d9;;s10;;;s13;s14s15;;s11;s5d11;s9;d20;s6s11s17;s10s15s21;s13s14s18;s12s16;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s24;/rC:-1.1856,3.3099,0;-2.137,3.0019,0;-.4392,2.6443,0;-2.3442,2.0183,0;8.2796,1.3785,0;8.4862,.4001,0;-.6464,1.6607,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;6.8753,.5672,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;7.5208,-1.099,0;5.8971,.3592,0;7.2835,1.4818,0;;.9156,-.4022,0;7.6224,-.1042,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;-1.0825,3.7992,0;-2.5087,3.3363,0;.0358,2.8004,0;-2.8199,1.8643,0;8.6141,1.7501,0;8.9434,.1975,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;8.0182,-1.1498,0;7.0233,-1.0482,0;7.4699,-1.5964,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;

Duplicates CHEMBL5195592_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p7.sdf

Formula	C₁₈H₂₀FN₆O
MW	355.4
InChIKey	DVUXAOANTGIHEF-GICUXPGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.9255
PSA	62.2
MR	97.0367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.37352
PM7_Total_Energy_ev	-4348.9442
PM7_Electronic_Energy_ev	-33607.04176
PM7_Dipole_Debye	16.40309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.779
PM7_LUMO_Energy_ev	-4.3
PM7_COSMO_Area_square_ang	362.27
PM7_COSMO_Volue_cubic_ang	409.89
PM7_Electron_Affinity_ev	4.3
PM7_Ionization_Energy_ev	11.779
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-8.0395
PM7_Electronigativity_ev	8.0395
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	8.642005649150956
OPENEYE_Name	(2~{R},4~{R},6~{R})-10-(2-fluorophenyl)-4-[(1-methylimidazol-2-yl)methyl]-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(c(c1)c2c3n(nn2)C4C[NH+](CC4OC3)Cc5nccn5C)F
Canonical_SMILES	Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](C1)Cc1nccn1C
InChI	1/C18H19FN6O/c1-23-7-6-20-17(23)10-24-8-14-16(9-24)26-11-15-18(21-22-25(14)15)12-4-2-3-5-13(12)19/h2-7,14,16H,8-11H2,1H3/p+1/fC18H20FN6O/h24H/q+1
InChI_3D	1S/C18H19FN6O/c1-23-7-6-20-17(23)10-24-8-14-16(9-24)26-11-15-18(21-22-25(14)15)12-4-2-3-5-13(12)19/h2-7,14,16H,8-11H2,1H3/p+1/t14-,16-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,13,14,18,12,7,8,15,10,16,11,9,26,19,20,21,22,24,23,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s7;d9;;s10;;;s13;s14s15;;s11;s5d11;s9;d20;s6s11s17;s10s15s21;s13s14s18;s12s16;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s24;/rC:-1.1856,3.3099,0;-2.137,3.0019,0;-.4392,2.6443,0;-2.3442,2.0183,0;8.2796,1.3785,0;8.4862,.4001,0;-.6464,1.6607,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;6.8753,.5672,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;7.5208,-1.099,0;5.8971,.3592,0;7.2835,1.4818,0;;.9156,-.4022,0;7.6224,-.1042,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;-1.0825,3.7992,0;-2.5087,3.3363,0;.0358,2.8004,0;-2.8199,1.8643,0;8.6141,1.7501,0;8.9434,.1975,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;8.0182,-1.1498,0;7.0233,-1.0482,0;7.4699,-1.5964,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;
Duplicates	CHEMBL5195592_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p7.sdf