CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104301 (4450)

Formula C₂₅H₁₆F₇N₃O₂

MW 523.42

InChIKey VHEFUYSBNMMOGV-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 6.0981

PSA 63.99

MR 120.146

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.17661

PM7_Total_Energy_ev -7696.1512

PM7_Electronic_Energy_ev -63341.00416

PM7_Dipole_Debye 3.09873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 413.71

PM7_COSMO_Volue_cubic_ang 552.25

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 3.625109282591926

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

SMILES c1cc2c(c(=O)n(c(c2c3ccc(cc3)F)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)nc1

Canonical_SMILES Fc1ccc(cc1)c1c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)n(C)c(=O)c2c1cccn2

InChI 1/C25H16F7N3O2/c1-35-21(19(14-4-6-17(26)7-5-14)18-3-2-8-33-20(18)23(35)37)22(36)34-12-13-9-15(24(27,28)29)11-16(10-13)25(30,31)32/h2-11H,12H2,1H3,(H,34,36)/f/h34H

InChI_3D 1S/C25H16F7N3O2/c1-35-21(19(14-4-6-17(26)7-5-14)18-3-2-8-33-20(18)23(35)37)22(36)34-12-13-9-15(24(27,28)29)11-16(10-13)25(30,31)32/h2-11H,12H2,1H3,(H,34,36)

AuxInfo 1/1/N:22,1,2,3,4,5,6,10,7,8,9,23,13,11,14,15,16,12,18,17,20,21,19,24,25,31,32,33,34,35,36,37,26,28,27,30,29/E:(4,5)(6,7)(9,10)(15,16)(24,25)(27,28,29,30,31,32)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;d7s8;s7d9;d8s9;s5d6;d12;s11s12;s17;d18;s20;;s13;s14;s15;d10s17;s19s20s22;s21s23;d19;d21;s16;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s28;/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;-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;-6.4762,-1.3051,0;-6.9774,-.4398,0;-5.8623,.1288,0;

Duplicates CHEMBL104301

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104301.sdf

Formula	C₂₅H₁₆F₇N₃O₂
MW	523.42
InChIKey	VHEFUYSBNMMOGV-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	6.0981
PSA	63.99
MR	120.146
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.17661
PM7_Total_Energy_ev	-7696.1512
PM7_Electronic_Energy_ev	-63341.00416
PM7_Dipole_Debye	3.09873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	413.71
PM7_COSMO_Volue_cubic_ang	552.25
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	3.625109282591926
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-7-methyl-8-oxo-1,7-naphthyridine-6-carboxamide
SMILES	c1cc2c(c(=O)n(c(c2c3ccc(cc3)F)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)nc1
Canonical_SMILES	Fc1ccc(cc1)c1c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)n(C)c(=O)c2c1cccn2
InChI	1/C25H16F7N3O2/c1-35-21(19(14-4-6-17(26)7-5-14)18-3-2-8-33-20(18)23(35)37)22(36)34-12-13-9-15(24(27,28)29)11-16(10-13)25(30,31)32/h2-11H,12H2,1H3,(H,34,36)/f/h34H
InChI_3D	1S/C25H16F7N3O2/c1-35-21(19(14-4-6-17(26)7-5-14)18-3-2-8-33-20(18)23(35)37)22(36)34-12-13-9-15(24(27,28)29)11-16(10-13)25(30,31)32/h2-11H,12H2,1H3,(H,34,36)
AuxInfo	1/1/N:22,1,2,3,4,5,6,10,7,8,9,23,13,11,14,15,16,12,18,17,20,21,19,24,25,31,32,33,34,35,36,37,26,28,27,30,29/E:(4,5)(6,7)(9,10)(15,16)(24,25)(27,28,29,30,31,32)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;d7s8;s7d9;d8s9;s5d6;d12;s11s12;s17;d18;s20;;s13;s14;s15;d10s17;s19s20s22;s21s23;d19;d21;s16;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s28;/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;-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;-6.4762,-1.3051,0;-6.9774,-.4398,0;-5.8623,.1288,0;
Duplicates	CHEMBL104301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104301.sdf