CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197005_p0 (2539855)

Formula C₂₀H₁₉FN₄O

MW 350.4

InChIKey BZGBCMQYDJZLBR-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 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.9778

PSA 43.18

MR 99.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.53362

PM7_Total_Energy_ev -4215.69327

PM7_Electronic_Energy_ev -32159.44663

PM7_Dipole_Debye 5.66587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 408.05

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.7233554203290513

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

SMILES c1ccc(cc1)CN2CC3C(C2)OCc4n3nnc4c5ccccc5F

Canonical_SMILES Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2CN(C1)Cc1ccccc1

InChI 1/C20H19FN4O/c21-16-9-5-4-8-15(16)20-18-13-26-19-12-24(10-14-6-2-1-3-7-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2

InChI_3D 1S/C20H19FN4O/c21-16-9-5-4-8-15(16)20-18-13-26-19-12-24(10-14-6-2-1-3-7-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2/t17-,19-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,20,16,17,15,11,10,12,18,14,19,13,26,21,22,24,23,25/E:(2,3)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;;s16;s17s18;s11;s13;d21;s14s18s22;s16s17s20;s15s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:7.6585,-2.0099,0;-1.1856,3.3099,0;6.7939,-2.5124,0;7.6614,-1.0098,0;-2.137,3.0019,0;-.4392,2.6443,0;5.9234,-2.0098,0;6.7909,-.5072,0;-2.3442,2.0183,0;-.6464,1.6607,0;5.9175,-1.0047,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;8.0915,-2.2599,0;-1.0825,3.7992,0;6.7947,-3.0124,0;8.0948,-.7605,0;-2.5087,3.3363,0;.0358,2.8004,0;5.4911,-2.2611,0;6.7924,-.0073,0;-2.8199,1.8643,0;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;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5197005_p0;CHEMBL5198408_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p0.sdf

Formula	C₂₀H₁₉FN₄O
MW	350.4
InChIKey	BZGBCMQYDJZLBR-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	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.9778
PSA	43.18
MR	99.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.53362
PM7_Total_Energy_ev	-4215.69327
PM7_Electronic_Energy_ev	-32159.44663
PM7_Dipole_Debye	5.66587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	408.05
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.7233554203290513
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(cc1)CN2CC3C(C2)OCc4n3nnc4c5ccccc5F
Canonical_SMILES	Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2CN(C1)Cc1ccccc1
InChI	1/C20H19FN4O/c21-16-9-5-4-8-15(16)20-18-13-26-19-12-24(10-14-6-2-1-3-7-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2
InChI_3D	1S/C20H19FN4O/c21-16-9-5-4-8-15(16)20-18-13-26-19-12-24(10-14-6-2-1-3-7-14)11-17(19)25(18)23-22-20/h1-9,17,19H,10-13H2/t17-,19-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,20,16,17,15,11,10,12,18,14,19,13,26,21,22,24,23,25/E:(2,3)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;;s16;s17s18;s11;s13;d21;s14s18s22;s16s17s20;s15s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:7.6585,-2.0099,0;-1.1856,3.3099,0;6.7939,-2.5124,0;7.6614,-1.0098,0;-2.137,3.0019,0;-.4392,2.6443,0;5.9234,-2.0098,0;6.7909,-.5072,0;-2.3442,2.0183,0;-.6464,1.6607,0;5.9175,-1.0047,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;8.0915,-2.2599,0;-1.0825,3.7992,0;6.7947,-3.0124,0;8.0948,-.7605,0;-2.5087,3.3363,0;.0358,2.8004,0;5.4911,-2.2611,0;6.7924,-.0073,0;-2.8199,1.8643,0;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;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5197005_p0;CHEMBL5198408_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p0.sdf