CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185431_p0 (2527216)

Formula C₁₉H₂₃FN₄O₂

MW 358.42

InChIKey WVOMRXYICBJJCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.2048

PSA 52.41

MR 96.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.71355

PM7_Total_Energy_ev -4442.77308

PM7_Electronic_Energy_ev -34116.98887

PM7_Dipole_Debye 4.36039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 369.16

PM7_COSMO_Volue_cubic_ang 420.89

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.187

PM7_Global_Hardness_ev 4.5935

PM7_Global_Softness_ev 0.21769892239033417

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.148375

PM7_Electrophilicity_ev 2.616143055404376

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

SMILES c1cc(ccc1CN2CC3C(C2)OCc4n3nnc4C5CCOCC5)F

Canonical_SMILES Fc1ccc(cc1)CN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)C1CCOCC1

InChI 1/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2

InChI_3D 1S/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2/t16-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,10,11,14,15,19,12,13,9,5,16,6,17,8,18,7,26,20,21,23,22,25,24/E:(1,2)(3,4)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;;;s10;s11;s7s10s11;s12;s13s17;s5;s7;d20;s8s17s21;s12s13s19;s9s18;s14s15;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;5.9175,-1.0047,0;7.6585,-2.0099,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;-1.6765,3.0424,0;-1.7304,1.3082,0;3.2641,-.4148,0;4.0799,.9981,0;-2.6812,3.0736,0;-2.7351,1.3395,0;-1.2062,2.1598,0;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;-3.2156,2.2223,0;8.5246,-2.5099,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;1.1144,2.2535,0;1.6712,2.5741,0;-1.2012,3.1978,0;-1.7475,3.5373,0;-1.832,.8187,0;-1.2658,1.1236,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;-2.5781,3.5629,0;-3.1448,3.261,0;-3.2094,1.1813,0;-2.6627,.8448,0;-.8131,2.4688,0;2.3416,.7687,0;3.3882,1.6119,0;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5185431_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p0.sdf

Formula	C₁₉H₂₃FN₄O₂
MW	358.42
InChIKey	WVOMRXYICBJJCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.2048
PSA	52.41
MR	96.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.71355
PM7_Total_Energy_ev	-4442.77308
PM7_Electronic_Energy_ev	-34116.98887
PM7_Dipole_Debye	4.36039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	369.16
PM7_COSMO_Volue_cubic_ang	420.89
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.187
PM7_Global_Hardness_ev	4.5935
PM7_Global_Softness_ev	0.21769892239033417
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.148375
PM7_Electrophilicity_ev	2.616143055404376
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-tetrahydropyran-4-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(ccc1CN2CC3C(C2)OCc4n3nnc4C5CCOCC5)F
Canonical_SMILES	Fc1ccc(cc1)CN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)C1CCOCC1
InChI	1/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2
InChI_3D	1S/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2/t16-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,10,11,14,15,19,12,13,9,5,16,6,17,8,18,7,26,20,21,23,22,25,24/E:(1,2)(3,4)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;;;s10;s11;s7s10s11;s12;s13s17;s5;s7;d20;s8s17s21;s12s13s19;s9s18;s14s15;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;5.9175,-1.0047,0;7.6585,-2.0099,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;-1.6765,3.0424,0;-1.7304,1.3082,0;3.2641,-.4148,0;4.0799,.9981,0;-2.6812,3.0736,0;-2.7351,1.3395,0;-1.2062,2.1598,0;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;-3.2156,2.2223,0;8.5246,-2.5099,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;1.1144,2.2535,0;1.6712,2.5741,0;-1.2012,3.1978,0;-1.7475,3.5373,0;-1.832,.8187,0;-1.2658,1.1236,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;-2.5781,3.5629,0;-3.1448,3.261,0;-3.2094,1.1813,0;-2.6627,.8448,0;-.8131,2.4688,0;2.3416,.7687,0;3.3882,1.6119,0;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5185431_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p0.sdf