CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195592_p0 (2538328)

Formula C₁₈H₁₉FN₆O

MW 354.39

InChIKey DVUXAOANTGIHEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.7113

PSA 61

MR 96.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.07091

PM7_Total_Energy_ev -4342.17906

PM7_Electronic_Energy_ev -33348.7643

PM7_Dipole_Debye 2.78602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 356.02

PM7_COSMO_Volue_cubic_ang 408.22

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 2.7661906751149488

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

SMILES c1ccc(c(c1)c2c3n(nn2)C4CN(CC4OC3)Cc5nccn5C)F

Canonical_SMILES Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2CN(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

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/t14-,16-/m1/s1

AuxInfo 1/0/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/rA:45cCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1856,3.3099,0;-2.137,3.0019,0;-.4392,2.6443,0;-2.3442,2.0183,0;7.5039,-1.3414,0;7.0028,-2.2068,0;-.6464,1.6607,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;5.9175,-1.0047,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.2822,-2.6748,0;5.0514,-.5047,0;6.8329,-.5982,0;;.9156,-.4022,0;6.0234,-2.0035,0;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;8.0012,-1.2892,0;7.2069,-2.6633,0;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;5.6178,-3.0454,0;4.9466,-2.3042,0;4.9116,-3.0104,0;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5195592_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p0.sdf

Formula	C₁₈H₁₉FN₆O
MW	354.39
InChIKey	DVUXAOANTGIHEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.7113
PSA	61
MR	96.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.07091
PM7_Total_Energy_ev	-4342.17906
PM7_Electronic_Energy_ev	-33348.7643
PM7_Dipole_Debye	2.78602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	356.02
PM7_COSMO_Volue_cubic_ang	408.22
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	2.7661906751149488
OPENEYE_Name	(2~{R},4~{R},6~{R})-10-(2-fluorophenyl)-4-[(1-methylimidazol-2-yl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(c(c1)c2c3n(nn2)C4CN(CC4OC3)Cc5nccn5C)F
Canonical_SMILES	Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2CN(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
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/t14-,16-/m1/s1
AuxInfo	1/0/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/rA:45cCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1856,3.3099,0;-2.137,3.0019,0;-.4392,2.6443,0;-2.3442,2.0183,0;7.5039,-1.3414,0;7.0028,-2.2068,0;-.6464,1.6607,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;5.9175,-1.0047,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.2822,-2.6748,0;5.0514,-.5047,0;6.8329,-.5982,0;;.9156,-.4022,0;6.0234,-2.0035,0;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;8.0012,-1.2892,0;7.2069,-2.6633,0;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;5.6178,-3.0454,0;4.9466,-2.3042,0;4.9116,-3.0104,0;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5195592_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195592_p0.sdf