CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110679 (11554)

Formula C₂₅H₂₂FN₃O₃

MW 431.47

InChIKey LWYMXWUYNBSRSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.0204

PSA 64.43

MR 121.536

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.67437

PM7_Total_Energy_ev -5276.66474

PM7_Electronic_Energy_ev -47272.81019

PM7_Dipole_Debye 6.65904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 389.45

PM7_COSMO_Volue_cubic_ang 511.35

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.9263273170430706

OPENEYE_Name 5-(4-fluorophenyl)-~{N}-[(2-methoxyphenyl)methyl]-~{N},7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide

SMILES c1ccc(c(c1)CN(C(=O)c2c(c3cccnc3c(=O)n2C)c4ccc(cc4)F)C)OC

Canonical_SMILES COc1ccccc1CN(C(=O)c1c(c2ccc(cc2)F)c2cccnc2c(=O)n1C)C

InChI 1/C25H22FN3O3/c1-28(15-17-7-4-5-9-20(17)32-3)25(31)23-21(16-10-12-18(26)13-11-16)19-8-6-14-27-22(19)24(30)29(23)2/h4-14H,15H2,1-3H3

InChI_3D 1S/C25H22FN3O3/c1-28(15-17-7-4-5-9-20(17)32-3)25(31)23-21(16-10-12-18(26)13-11-16)19-8-6-14-27-22(19)24(30)29(23)2/h4-14H,15H2,1-3H3

AuxInfo 1/0/N:23,22,24,1,2,3,7,4,8,5,6,9,10,11,25,12,14,16,13,15,18,17,20,19,21,32,26,28,27,29,30,31/E:(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;s5d6;s4;d7;d8s14;s9d10;d13;s12s13;s17;d18;s20;;;;s14;d11s17;s19s20s22;s21s23s25;d19;d21;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-9.3272,-1.3711,0;-9.3316,-2.3711,0;;-.8766,-.498,0;-1.7399,-2.7386,0;-3.4749,-2.7404,0;-8.4619,-.8698,0;-8.4618,-2.875,0;-1.7388,-3.7438,0;-3.4738,-3.7456,0;.0043,1.0087,0;-2.6079,-2.242,0;-1.7434,.0073,0;-7.5921,-1.3737,0;-7.5877,-2.3789,0;-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;-6.7239,-3.8801,0;-6.7268,-.8725,0;-.868,1.5198,0;-3.4805,1.0162,0;-5.8615,-.3712,0;-2.6098,2.5258,0;-4.9933,-1.8699,0;-6.7224,-2.8801,0;-2.6047,-5.2524,0;-9.7599,-1.1204,0;-9.7654,-2.6198,0;.4316,-.2524,0;-.8794,-.998,0;-1.3075,-2.4875,0;-3.9078,-2.4903,0;-8.4619,-.3698,0;-8.464,-3.375,0;-1.3048,-3.992,0;-3.9073,-3.9948,0;.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;-7.2239,-3.8794,0;-6.2239,-3.8809,0;-6.7246,-4.3801,0;-6.9774,-.4398,0;-6.4762,-1.3051,0;

Duplicates CHEMBL110679

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110679.sdf

Formula	C₂₅H₂₂FN₃O₃
MW	431.47
InChIKey	LWYMXWUYNBSRSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.0204
PSA	64.43
MR	121.536
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.67437
PM7_Total_Energy_ev	-5276.66474
PM7_Electronic_Energy_ev	-47272.81019
PM7_Dipole_Debye	6.65904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	389.45
PM7_COSMO_Volue_cubic_ang	511.35
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.9263273170430706
OPENEYE_Name	5-(4-fluorophenyl)-~{N}-[(2-methoxyphenyl)methyl]-~{N},7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
SMILES	c1ccc(c(c1)CN(C(=O)c2c(c3cccnc3c(=O)n2C)c4ccc(cc4)F)C)OC
Canonical_SMILES	COc1ccccc1CN(C(=O)c1c(c2ccc(cc2)F)c2cccnc2c(=O)n1C)C
InChI	1/C25H22FN3O3/c1-28(15-17-7-4-5-9-20(17)32-3)25(31)23-21(16-10-12-18(26)13-11-16)19-8-6-14-27-22(19)24(30)29(23)2/h4-14H,15H2,1-3H3
InChI_3D	1S/C25H22FN3O3/c1-28(15-17-7-4-5-9-20(17)32-3)25(31)23-21(16-10-12-18(26)13-11-16)19-8-6-14-27-22(19)24(30)29(23)2/h4-14H,15H2,1-3H3
AuxInfo	1/0/N:23,22,24,1,2,3,7,4,8,5,6,9,10,11,25,12,14,16,13,15,18,17,20,19,21,32,26,28,27,29,30,31/E:(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;s5d6;s4;d7;d8s14;s9d10;d13;s12s13;s17;d18;s20;;;;s14;d11s17;s19s20s22;s21s23s25;d19;d21;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-9.3272,-1.3711,0;-9.3316,-2.3711,0;;-.8766,-.498,0;-1.7399,-2.7386,0;-3.4749,-2.7404,0;-8.4619,-.8698,0;-8.4618,-2.875,0;-1.7388,-3.7438,0;-3.4738,-3.7456,0;.0043,1.0087,0;-2.6079,-2.242,0;-1.7434,.0073,0;-7.5921,-1.3737,0;-7.5877,-2.3789,0;-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;-6.7239,-3.8801,0;-6.7268,-.8725,0;-.868,1.5198,0;-3.4805,1.0162,0;-5.8615,-.3712,0;-2.6098,2.5258,0;-4.9933,-1.8699,0;-6.7224,-2.8801,0;-2.6047,-5.2524,0;-9.7599,-1.1204,0;-9.7654,-2.6198,0;.4316,-.2524,0;-.8794,-.998,0;-1.3075,-2.4875,0;-3.9078,-2.4903,0;-8.4619,-.3698,0;-8.464,-3.375,0;-1.3048,-3.992,0;-3.9073,-3.9948,0;.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;-7.2239,-3.8794,0;-6.2239,-3.8809,0;-6.7246,-4.3801,0;-6.9774,-.4398,0;-6.4762,-1.3051,0;
Duplicates	CHEMBL110679
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110679.sdf