CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190505_p7 (2532742)

Formula C₁₉H₁₉FN₅O

MW 352.39

InChIKey SGUCWPXLHAVYLD-MEQQEXEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.587

PSA 57.27

MR 97.7847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.21354

PM7_Total_Energy_ev -4272.16419

PM7_Electronic_Energy_ev -32209.45357

PM7_Dipole_Debye 11.91852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.97

PM7_LUMO_Energy_ev -4.648

PM7_COSMO_Area_square_ang 358.99

PM7_COSMO_Volue_cubic_ang 408.34

PM7_Electron_Affinity_ev 4.648

PM7_Ionization_Energy_ev 11.97

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -8.309

PM7_Electronigativity_ev 8.309

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 9.429046845124283

OPENEYE_Name (2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(3-pyridyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1cc(cnc1)c2c3n(nn2)C4C[NH+](CC4OC3)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1cccnc1

InChI 1/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2/p+1/fC19H19FN5O/h24H/q+1

InChI_3D 1S/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2/p+1/t16-,18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,15,16,14,10,9,11,17,13,18,12,26,20,21,22,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;d12;s13;;;s15;s16s17;s10;d7s8;s12;d21;s13s17s22;s15s16s19;s14s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;/rC:-2.3457,2.0108,0;-1.5965,1.3485,0;7.1815,1.5192,0;7.5423,-.1779,0;8.1647,1.7282,0;8.5255,.0311,0;-2.1429,2.9953,0;-.4436,2.6452,0;-.6464,1.6607,0;6.8753,.5672,0;8.8417,.9852,0;.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;-1.1908,3.3175,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;9.8199,1.1932,0;-2.8201,1.8527,0;-1.6974,.8588,0;6.8464,1.8902,0;7.3871,-.6532,0;8.3178,2.2042,0;8.859,-.3414,0;-2.5175,3.3265,0;.0314,2.8013,0;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 CHEMBL5190505_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p7.sdf

Formula	C₁₉H₁₉FN₅O
MW	352.39
InChIKey	SGUCWPXLHAVYLD-MEQQEXEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.587
PSA	57.27
MR	97.7847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.21354
PM7_Total_Energy_ev	-4272.16419
PM7_Electronic_Energy_ev	-32209.45357
PM7_Dipole_Debye	11.91852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.97
PM7_LUMO_Energy_ev	-4.648
PM7_COSMO_Area_square_ang	358.99
PM7_COSMO_Volue_cubic_ang	408.34
PM7_Electron_Affinity_ev	4.648
PM7_Ionization_Energy_ev	11.97
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-8.309
PM7_Electronigativity_ev	8.309
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	9.429046845124283
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(3-pyridyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(cnc1)c2c3n(nn2)C4C[NH+](CC4OC3)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1cccnc1
InChI	1/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2/p+1/fC19H19FN5O/h24H/q+1
InChI_3D	1S/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2/p+1/t16-,18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,15,16,14,10,9,11,17,13,18,12,26,20,21,22,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;d12;s13;;;s15;s16s17;s10;d7s8;s12;d21;s13s17s22;s15s16s19;s14s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;/rC:-2.3457,2.0108,0;-1.5965,1.3485,0;7.1815,1.5192,0;7.5423,-.1779,0;8.1647,1.7282,0;8.5255,.0311,0;-2.1429,2.9953,0;-.4436,2.6452,0;-.6464,1.6607,0;6.8753,.5672,0;8.8417,.9852,0;.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;-1.1908,3.3175,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;9.8199,1.1932,0;-2.8201,1.8527,0;-1.6974,.8588,0;6.8464,1.8902,0;7.3871,-.6532,0;8.3178,2.2042,0;8.859,-.3414,0;-2.5175,3.3265,0;.0314,2.8013,0;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	CHEMBL5190505_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p7.sdf