CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197005_p7 (2539856)

Formula C₂₀H₂₀FN₄O

MW 351.4

InChIKey BZGBCMQYDJZLBR-JWCIHQMXNA-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 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.192

PSA 44.38

MR 99.9897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.02687

PM7_Total_Energy_ev -4222.52638

PM7_Electronic_Energy_ev -32593.17492

PM7_Dipole_Debye 14.57094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.812

PM7_LUMO_Energy_ev -4.451

PM7_COSMO_Area_square_ang 362.78

PM7_COSMO_Volue_cubic_ang 413.62

PM7_Electron_Affinity_ev 4.451

PM7_Ionization_Energy_ev 11.812

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -8.1315

PM7_Electronigativity_ev 8.1315

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 8.9826507607662

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

SMILES c1ccc(cc1)C[NH+]2CC3C(C2)OCc4n3nnc4c5ccccc5F

Canonical_SMILES Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](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/p+1/fC20H20FN4O/h24H/q+1

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/p+1/t17-,19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:8.8417,.9852,0;-1.1856,3.3099,0;8.5355,.0332,0;8.1747,1.7303,0;-2.137,3.0019,0;-.4392,2.6443,0;7.5523,-.1758,0;7.1915,1.5213,0;-2.3442,2.0183,0;-.6464,1.6607,0;6.8753,.5672,0;-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;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;9.3308,1.0892,0;-1.0825,3.7992,0;8.8706,-.3378,0;8.3299,2.2056,0;-2.5087,3.3363,0;.0358,2.8004,0;7.3992,-.6518,0;6.858,1.8938,0;-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;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;

Duplicates CHEMBL5197005_p7;CHEMBL5198408_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p7.sdf

Formula	C₂₀H₂₀FN₄O
MW	351.4
InChIKey	BZGBCMQYDJZLBR-JWCIHQMXNA-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	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.192
PSA	44.38
MR	99.9897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.02687
PM7_Total_Energy_ev	-4222.52638
PM7_Electronic_Energy_ev	-32593.17492
PM7_Dipole_Debye	14.57094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.812
PM7_LUMO_Energy_ev	-4.451
PM7_COSMO_Area_square_ang	362.78
PM7_COSMO_Volue_cubic_ang	413.62
PM7_Electron_Affinity_ev	4.451
PM7_Ionization_Energy_ev	11.812
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-8.1315
PM7_Electronigativity_ev	8.1315
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	8.9826507607662
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(cc1)C[NH+]2CC3C(C2)OCc4n3nnc4c5ccccc5F
Canonical_SMILES	Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](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/p+1/fC20H20FN4O/h24H/q+1
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/p+1/t17-,19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:8.8417,.9852,0;-1.1856,3.3099,0;8.5355,.0332,0;8.1747,1.7303,0;-2.137,3.0019,0;-.4392,2.6443,0;7.5523,-.1758,0;7.1915,1.5213,0;-2.3442,2.0183,0;-.6464,1.6607,0;6.8753,.5672,0;-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;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;9.3308,1.0892,0;-1.0825,3.7992,0;8.8706,-.3378,0;8.3299,2.2056,0;-2.5087,3.3363,0;.0358,2.8004,0;7.3992,-.6518,0;6.858,1.8938,0;-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;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;
Duplicates	CHEMBL5197005_p7;CHEMBL5198408_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197005_p7.sdf