CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107172 (7630)

Formula C₂₇H₂₁F₆N₃O₂

MW 533.48

InChIKey GIAQQXUCTFYCHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 62

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 5.82

logP 6.2187

PSA 55.2

MR 130.056

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.17959

PM7_Total_Energy_ev -7543.79518

PM7_Electronic_Energy_ev -66512.21718

PM7_Dipole_Debye 4.40877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 427.27

PM7_COSMO_Volue_cubic_ang 589.18

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.4635918853636243

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

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

Canonical_SMILES Cc1ccc(cc1)c1c(C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)n(C)c(=O)c2c1cccn2

InChI 1/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3

InChI_3D 1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3

AuxInfo 1/0/N:22,24,23,1,2,5,6,3,4,10,7,8,9,25,13,14,11,15,16,12,18,17,20,19,21,26,27,33,34,35,36,37,38,28,30,29,31,32/E:(6,7)(8,9)(11,12)(18,19)(26,27)(28,29,30,31,32,33)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;s5d6;d7s8;s7d9;d8s9;d12;s11s12;s17;d18;s20;s13;;;s14;s15;s16;d10s17;s19s20s23;s21s24s25;d19;d21;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/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;-2.6058,-4.2524,0;-7.5921,-1.3737,0;-8.4552,-2.8788,0;-9.3361,-1.3736,0;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,.0073,0;-4.9948,-.8699,0;-2.6047,-5.2524,0;-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;-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;-2.1047,-5.2519,0;-3.1047,-5.2529,0;-2.6042,-5.7524,0;-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 CHEMBL107172

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107172.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107172.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107172.sdf

Formula	C₂₇H₂₁F₆N₃O₂
MW	533.48
InChIKey	GIAQQXUCTFYCHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	62
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	5.82
logP	6.2187
PSA	55.2
MR	130.056
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.17959
PM7_Total_Energy_ev	-7543.79518
PM7_Electronic_Energy_ev	-66512.21718
PM7_Dipole_Debye	4.40877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	427.27
PM7_COSMO_Volue_cubic_ang	589.18
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.4635918853636243
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-~{N},7-dimethyl-8-oxo-5-(p-tolyl)-1,7-naphthyridine-6-carboxamide
SMILES	c1cc2c(c(=O)n(c(c2c3ccc(cc3)C)C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)nc1
Canonical_SMILES	Cc1ccc(cc1)c1c(C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)n(C)c(=O)c2c1cccn2
InChI	1/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
InChI_3D	1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
AuxInfo	1/0/N:22,24,23,1,2,5,6,3,4,10,7,8,9,25,13,14,11,15,16,12,18,17,20,19,21,26,27,33,34,35,36,37,38,28,30,29,31,32/E:(6,7)(8,9)(11,12)(18,19)(26,27)(28,29,30,31,32,33)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;s5d6;d7s8;s7d9;d8s9;d12;s11s12;s17;d18;s20;s13;;;s14;s15;s16;d10s17;s19s20s23;s21s24s25;d19;d21;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/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;-2.6058,-4.2524,0;-7.5921,-1.3737,0;-8.4552,-2.8788,0;-9.3361,-1.3736,0;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,.0073,0;-4.9948,-.8699,0;-2.6047,-5.2524,0;-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;-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;-2.1047,-5.2519,0;-3.1047,-5.2529,0;-2.6042,-5.7524,0;-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	CHEMBL107172
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107172.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107172.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107172.sdf