CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106904 (7329)

Formula C₂₇H₂₇N₃O₂

MW 425.53

InChIKey WURNQCAQSFGZBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

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 0

XLogP3 0

XLogP 4.61

logP 4.7979

PSA 55.2

MR 129.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.02102

PM7_Total_Energy_ev -4829.96499

PM7_Electronic_Energy_ev -46551.17921

PM7_Dipole_Debye 7.38919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 405.31

PM7_COSMO_Volue_cubic_ang 540.48

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.790001517027864

OPENEYE_Name ~{N}-[(3,5-dimethylphenyl)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)C)C)nc1

Canonical_SMILES Cc1ccc(cc1)c1c2cccnc2c(=O)n(c1C(=O)N(Cc1cc(C)cc(c1)C)C)C

InChI 1/C27H27N3O2/c1-17-8-10-21(11-9-17)23-22-7-6-12-28-24(22)26(31)30(5)25(23)27(32)29(4)16-20-14-18(2)13-19(3)15-20/h6-15H,16H2,1-5H3

InChI_3D 1S/C27H27N3O2/c1-17-8-10-21(11-9-17)23-22-7-6-12-28-24(22)26(31)30(5)25(23)27(32)29(4)16-20-14-18(2)13-19(3)15-20/h6-15H,16H2,1-5H3

AuxInfo 1/0/N:22,23,24,26,25,1,2,5,6,3,4,10,7,8,9,27,13,14,15,16,11,12,18,17,20,19,21,28,30,29,31,32/E:(2,3)(8,9)(10,11)(14,15)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;s5d6;d7s8;s7d9;d8s9;d12;s11s12;s17;d18;s20;s13;s14;s15;;;s16;d10s17;s19s20s25;s21s26s27;d19;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:;-.8766,-.498,0;-1.7399,-2.7386,0;-3.4749,-2.7404,0;-1.7388,-3.7438,0;-3.4738,-3.7456,0;-9.3317,-2.3815,0;-7.5966,-2.3789,0;-8.4663,-.8776,0;.0043,1.0087,0;-2.6079,-2.242,0;-1.7434,.0073,0;-2.6058,-4.2524,0;-8.4663,-2.8827,0;-9.3361,-1.3815,0;-7.5921,-1.3737,0;-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;-8.4663,-3.8827,0;-10.2035,-.884,0;-4.348,1.5136,0;-5.863,.6288,0;-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;.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;-9.7643,-2.6321,0;-7.1639,-2.6295,0;-8.4685,-.3776,0;.4386,1.2564,0;-2.1047,-5.2519,0;-3.1047,-5.2529,0;-2.6042,-5.7524,0;-8.9663,-3.8827,0;-7.9663,-3.8827,0;-8.4663,-4.3827,0;-9.9548,-.4502,0;-10.4523,-1.3177,0;-10.6373,-.6353,0;-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 CHEMBL106904

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106904.sdf

Formula	C₂₇H₂₇N₃O₂
MW	425.53
InChIKey	WURNQCAQSFGZBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
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	0
XLogP3	0
XLogP	4.61
logP	4.7979
PSA	55.2
MR	129.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.02102
PM7_Total_Energy_ev	-4829.96499
PM7_Electronic_Energy_ev	-46551.17921
PM7_Dipole_Debye	7.38919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	405.31
PM7_COSMO_Volue_cubic_ang	540.48
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.790001517027864
OPENEYE_Name	~{N}-[(3,5-dimethylphenyl)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)C)C)nc1
Canonical_SMILES	Cc1ccc(cc1)c1c2cccnc2c(=O)n(c1C(=O)N(Cc1cc(C)cc(c1)C)C)C
InChI	1/C27H27N3O2/c1-17-8-10-21(11-9-17)23-22-7-6-12-28-24(22)26(31)30(5)25(23)27(32)29(4)16-20-14-18(2)13-19(3)15-20/h6-15H,16H2,1-5H3
InChI_3D	1S/C27H27N3O2/c1-17-8-10-21(11-9-17)23-22-7-6-12-28-24(22)26(31)30(5)25(23)27(32)29(4)16-20-14-18(2)13-19(3)15-20/h6-15H,16H2,1-5H3
AuxInfo	1/0/N:22,23,24,26,25,1,2,5,6,3,4,10,7,8,9,27,13,14,15,16,11,12,18,17,20,19,21,28,30,29,31,32/E:(2,3)(8,9)(10,11)(14,15)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s3d4;s2;s5d6;d7s8;s7d9;d8s9;d12;s11s12;s17;d18;s20;s13;s14;s15;;;s16;d10s17;s19s20s25;s21s26s27;d19;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:;-.8766,-.498,0;-1.7399,-2.7386,0;-3.4749,-2.7404,0;-1.7388,-3.7438,0;-3.4738,-3.7456,0;-9.3317,-2.3815,0;-7.5966,-2.3789,0;-8.4663,-.8776,0;.0043,1.0087,0;-2.6079,-2.242,0;-1.7434,.0073,0;-2.6058,-4.2524,0;-8.4663,-2.8827,0;-9.3361,-1.3815,0;-7.5921,-1.3737,0;-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;-8.4663,-3.8827,0;-10.2035,-.884,0;-4.348,1.5136,0;-5.863,.6288,0;-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;.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;-9.7643,-2.6321,0;-7.1639,-2.6295,0;-8.4685,-.3776,0;.4386,1.2564,0;-2.1047,-5.2519,0;-3.1047,-5.2529,0;-2.6042,-5.7524,0;-8.9663,-3.8827,0;-7.9663,-3.8827,0;-8.4663,-4.3827,0;-9.9548,-.4502,0;-10.4523,-1.3177,0;-10.6373,-.6353,0;-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	CHEMBL106904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106904.sdf