CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186811_m2 (2528673)

Formula C₁₉H₁₇F₂N₂O

MW 327.36

InChIKey GVJLNSPKFXUWSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.3666

PSA 28.74

MR 95.897

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.98382

PM7_Total_Energy_ev -4152.70065

PM7_Electronic_Energy_ev -28862.65211

PM7_Dipole_Debye 7.17523

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.052

PM7_LUMO_Energy_ev -4.906

PM7_COSMO_Area_square_ang 334.58

PM7_COSMO_Volue_cubic_ang 366.31

PM7_Electron_Affinity_ev 4.906

PM7_Ionization_Energy_ev 11.052

PM7_Energy_Gap_ev 6.146

PM7_Global_Hardness_ev 3.073

PM7_Global_Softness_ev 0.3254149040026033

PM7_Chemical_Potential_ev -7.979

PM7_Electronigativity_ev 7.979

PM7_Back_Donation_Energy_ev -0.76825

PM7_Electrophilicity_ev 10.3586789781972

OPENEYE_Name 1-[6-(azetidin-1-ium-1-ylidene)-2,7-difluoro-xanthen-3-yl]azetidine

SMILES c1c2c(cc(c1F)N3CCC3)oc-4cc(=[N+]5CCC5)c(cc4c2)F

Canonical_SMILES Fc1cc2cc3cc(F)c(=[N]4CCC4)cc3oc2cc1N1CCC1

InChI 1/C19H17F2N2O/c20-14-8-12-7-13-9-15(21)17(23-5-2-6-23)11-19(13)24-18(12)10-16(14)22-3-1-4-22/h7-11H,1-6H2/q+1

InChI_3D 1S/C19H17F2N2O/c20-14-8-12-7-13-9-15(21)17(23-5-2-6-23)11-19(13)24-18(12)10-16(14)22-3-1-4-22/h7-11H,1-6H2

AuxInfo 1/0/N:14,15,16,17,18,19,7,1,8,2,9,3,10,6,12,4,13,5,11,23,24,20,21,22/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:23+1/rA:41nCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;d7s8;d9s10;d8;s9s12;;;s14;s14;s15;s15;s4s16s17;d13s18s19;s5s11;s6;s12;s1;s2;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.404,2.1388,0;1.4632,2.6663,0;3.1415,3.1095,0;1.7157,1.6983,0;2.1713,3.3746,0;2.6862,1.4345,0;3.8574,3.8117,0;4.3165,5.4904,0;2.3711,6.0199,0;3.5994,4.7858,0;2.6266,5.0505,0;4.0568,6.4666,0;3.0841,6.7314,0;;2.4653,9.0648,0;.0051,.9999,0;.9999,-.0051,0;1.9631,8.2001,0;3.33,8.5626,0;1.005,.9948,0;2.8278,7.698,0;1.9172,4.3418,0;2.9387,.4669,0;4.766,7.1716,0;3.8864,2.0077,0;.9806,2.7973,0;4.3396,3.6793,0;4.7988,5.3584,0;1.8884,6.1505,0;-.0026,-.5,0;-.5,.0026,0;2.7164,9.4972,0;2.0329,9.3159,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;1.5307,8.4512,0;1.712,7.7678,0;3.7623,8.3115,0;3.5811,8.995,0;

Duplicates CHEMBL5186811_m2;CHEMBL5221804

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186811_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186811_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186811_m2.sdf

Formula	C₁₉H₁₇F₂N₂O
MW	327.36
InChIKey	GVJLNSPKFXUWSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.3666
PSA	28.74
MR	95.897
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.98382
PM7_Total_Energy_ev	-4152.70065
PM7_Electronic_Energy_ev	-28862.65211
PM7_Dipole_Debye	7.17523
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.052
PM7_LUMO_Energy_ev	-4.906
PM7_COSMO_Area_square_ang	334.58
PM7_COSMO_Volue_cubic_ang	366.31
PM7_Electron_Affinity_ev	4.906
PM7_Ionization_Energy_ev	11.052
PM7_Energy_Gap_ev	6.146
PM7_Global_Hardness_ev	3.073
PM7_Global_Softness_ev	0.3254149040026033
PM7_Chemical_Potential_ev	-7.979
PM7_Electronigativity_ev	7.979
PM7_Back_Donation_Energy_ev	-0.76825
PM7_Electrophilicity_ev	10.3586789781972
OPENEYE_Name	1-[6-(azetidin-1-ium-1-ylidene)-2,7-difluoro-xanthen-3-yl]azetidine
SMILES	c1c2c(cc(c1F)N3CCC3)oc-4cc(=[N+]5CCC5)c(cc4c2)F
Canonical_SMILES	Fc1cc2cc3cc(F)c(=[N]4CCC4)cc3oc2cc1N1CCC1
InChI	1/C19H17F2N2O/c20-14-8-12-7-13-9-15(21)17(23-5-2-6-23)11-19(13)24-18(12)10-16(14)22-3-1-4-22/h7-11H,1-6H2/q+1
InChI_3D	1S/C19H17F2N2O/c20-14-8-12-7-13-9-15(21)17(23-5-2-6-23)11-19(13)24-18(12)10-16(14)22-3-1-4-22/h7-11H,1-6H2
AuxInfo	1/0/N:14,15,16,17,18,19,7,1,8,2,9,3,10,6,12,4,13,5,11,23,24,20,21,22/E:(1,2)(3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:23+1/rA:41nCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;d7s8;d9s10;d8;s9s12;;;s14;s14;s15;s15;s4s16s17;d13s18s19;s5s11;s6;s12;s1;s2;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.404,2.1388,0;1.4632,2.6663,0;3.1415,3.1095,0;1.7157,1.6983,0;2.1713,3.3746,0;2.6862,1.4345,0;3.8574,3.8117,0;4.3165,5.4904,0;2.3711,6.0199,0;3.5994,4.7858,0;2.6266,5.0505,0;4.0568,6.4666,0;3.0841,6.7314,0;;2.4653,9.0648,0;.0051,.9999,0;.9999,-.0051,0;1.9631,8.2001,0;3.33,8.5626,0;1.005,.9948,0;2.8278,7.698,0;1.9172,4.3418,0;2.9387,.4669,0;4.766,7.1716,0;3.8864,2.0077,0;.9806,2.7973,0;4.3396,3.6793,0;4.7988,5.3584,0;1.8884,6.1505,0;-.0026,-.5,0;-.5,.0026,0;2.7164,9.4972,0;2.0329,9.3159,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;1.5307,8.4512,0;1.712,7.7678,0;3.7623,8.3115,0;3.5811,8.995,0;
Duplicates	CHEMBL5186811_m2;CHEMBL5221804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186811_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186811_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186811_m2.sdf