CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107482 (7988)

Formula C₂₆H₁₈F₇N₃O₂

MW 537.45

InChIKey BMUADKHVDAKFSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 6.0494

PSA 55.2

MR 125.048

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.62339

PM7_Total_Energy_ev -7845.84454

PM7_Electronic_Energy_ev -66978.00357

PM7_Dipole_Debye 3.70459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 418.82

PM7_COSMO_Volue_cubic_ang 575.49

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 3.5320628122998077

OPENEYE_Name ~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-~{N},7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide

SMILES c1cc2c(c(=O)n(c(c2c3ccc(cc3)F)C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)nc1

Canonical_SMILES Fc1ccc(cc1)c1c(C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)n(C)c(=O)c2c1cccn2

InChI 1/C26H18F7N3O2/c1-35(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(38)22-20(15-5-7-18(27)8-6-15)19-4-3-9-34-21(19)23(37)36(22)2/h3-12H,13H2,1-2H3

InChI_3D 1S/C26H18F7N3O2/c1-35(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(38)22-20(15-5-7-18(27)8-6-15)19-4-3-9-34-21(19)23(37)36(22)2/h3-12H,13H2,1-2H3

AuxInfo 1/0/N:23,22,1,2,3,4,5,6,10,7,8,9,24,13,11,14,15,16,12,18,17,20,19,21,25,26,32,33,34,35,36,37,38,27,29,28,30,31/E:(5,6)(7,8)(10,11)(16,17)(25,26)(28,29,30,31,32,33)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;d7s8;s7d9;d8s9;s5d6;d12;s11s12;s17;d18;s20;;;s13;s14;s15;d10s17;s19s20s22;s21s23s24;d19;d21;s16;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;-.8766,-.498,0;-1.7399,-2.7386,0;-3.4749,-2.7404,0;-1.7388,-3.7438,0;-3.4738,-3.7456,0;-7.5921,-2.3738,0;-8.4641,-.8737,0;-9.3272,-2.3787,0;.0043,1.0087,0;-2.6079,-2.242,0;-1.7434,.0073,0;-7.5921,-1.3737,0;-8.4552,-2.8788,0;-9.3361,-1.3736,0;-2.6058,-4.2524,0;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,.0073,0;-4.9948,-.8699,0;-4.348,1.5136,0;-5.863,.6288,0;-6.7268,-.8725,0;-8.4508,-3.8788,0;-10.2035,-.8762,0;-.868,1.5198,0;-3.4805,1.0162,0;-5.8615,-.3712,0;-2.6098,2.5258,0;-4.9933,-1.8699,0;-2.6047,-5.2524,0;-9.4508,-3.8832,0;-7.4509,-3.8744,0;-8.4465,-4.8788,0;-9.7061,-.0087,0;-10.701,-1.7437,0;-11.071,-.3787,0;.4316,-.2524,0;-.8794,-.998,0;-1.3075,-2.4875,0;-3.9078,-2.4903,0;-1.3048,-3.992,0;-3.9073,-3.9948,0;-7.1583,-2.6225,0;-8.4641,-.3737,0;-9.7587,-2.6313,0;.4386,1.2564,0;-4.5967,1.0799,0;-4.7818,1.7624,0;-4.0993,1.9474,0;-6.363,.6281,0;-5.363,.6295,0;-5.8637,1.1288,0;-6.4762,-1.3051,0;-6.9774,-.4398,0;

Duplicates CHEMBL107482

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107482.sdf

Formula	C₂₆H₁₈F₇N₃O₂
MW	537.45
InChIKey	BMUADKHVDAKFSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	6.0494
PSA	55.2
MR	125.048
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.62339
PM7_Total_Energy_ev	-7845.84454
PM7_Electronic_Energy_ev	-66978.00357
PM7_Dipole_Debye	3.70459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	418.82
PM7_COSMO_Volue_cubic_ang	575.49
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	3.5320628122998077
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-~{N},7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
SMILES	c1cc2c(c(=O)n(c(c2c3ccc(cc3)F)C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)nc1
Canonical_SMILES	Fc1ccc(cc1)c1c(C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)n(C)c(=O)c2c1cccn2
InChI	1/C26H18F7N3O2/c1-35(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(38)22-20(15-5-7-18(27)8-6-15)19-4-3-9-34-21(19)23(37)36(22)2/h3-12H,13H2,1-2H3
InChI_3D	1S/C26H18F7N3O2/c1-35(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(38)22-20(15-5-7-18(27)8-6-15)19-4-3-9-34-21(19)23(37)36(22)2/h3-12H,13H2,1-2H3
AuxInfo	1/0/N:23,22,1,2,3,4,5,6,10,7,8,9,24,13,11,14,15,16,12,18,17,20,19,21,25,26,32,33,34,35,36,37,38,27,29,28,30,31/E:(5,6)(7,8)(10,11)(16,17)(25,26)(28,29,30,31,32,33)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;d7s8;s7d9;d8s9;s5d6;d12;s11s12;s17;d18;s20;;;s13;s14;s15;d10s17;s19s20s22;s21s23s24;d19;d21;s16;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;-.8766,-.498,0;-1.7399,-2.7386,0;-3.4749,-2.7404,0;-1.7388,-3.7438,0;-3.4738,-3.7456,0;-7.5921,-2.3738,0;-8.4641,-.8737,0;-9.3272,-2.3787,0;.0043,1.0087,0;-2.6079,-2.242,0;-1.7434,.0073,0;-7.5921,-1.3737,0;-8.4552,-2.8788,0;-9.3361,-1.3736,0;-2.6058,-4.2524,0;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,.0073,0;-4.9948,-.8699,0;-4.348,1.5136,0;-5.863,.6288,0;-6.7268,-.8725,0;-8.4508,-3.8788,0;-10.2035,-.8762,0;-.868,1.5198,0;-3.4805,1.0162,0;-5.8615,-.3712,0;-2.6098,2.5258,0;-4.9933,-1.8699,0;-2.6047,-5.2524,0;-9.4508,-3.8832,0;-7.4509,-3.8744,0;-8.4465,-4.8788,0;-9.7061,-.0087,0;-10.701,-1.7437,0;-11.071,-.3787,0;.4316,-.2524,0;-.8794,-.998,0;-1.3075,-2.4875,0;-3.9078,-2.4903,0;-1.3048,-3.992,0;-3.9073,-3.9948,0;-7.1583,-2.6225,0;-8.4641,-.3737,0;-9.7587,-2.6313,0;.4386,1.2564,0;-4.5967,1.0799,0;-4.7818,1.7624,0;-4.0993,1.9474,0;-6.363,.6281,0;-5.363,.6295,0;-5.8637,1.1288,0;-6.4762,-1.3051,0;-6.9774,-.4398,0;
Duplicates	CHEMBL107482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107482.sdf