CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105140 (5342)

Formula C₂₀H₂₁N₃O₂

MW 335.4

InChIKey DQLIAXKQMTVRFT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 2.96

logP 4.128

PSA 64.11

MR 97.9722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.30895

PM7_Total_Energy_ev -3888.68929

PM7_Electronic_Energy_ev -30350.3101

PM7_Dipole_Debye 2.43413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 365.95

PM7_COSMO_Volue_cubic_ang 411.57

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.9459609826589594

OPENEYE_Name ~{N}-[(2-~{tert}-butoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide

SMILES c1ccc(c(c1)CNC(=O)c2ccc3cnccc3n2)OC(C)(C)C

Canonical_SMILES O=C(c1ccc2c(n1)ccnc2)NCc1ccccc1OC(C)(C)C

InChI 1/C20H21N3O2/c1-20(2,3)25-18-7-5-4-6-15(18)13-22-19(24)17-9-8-14-12-21-11-10-16(14)23-17/h4-12H,13H2,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H21N3O2/c1-20(2,3)25-18-7-5-4-6-15(18)13-22-19(24)17-9-8-14-12-21-11-10-16(14)23-17/h4-12H,13H2,1-3H3,(H,22,24)

AuxInfo 1/1/N:16,17,18,1,2,4,5,3,6,7,8,9,19,10,11,12,14,13,15,20,21,23,22,24,25/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;;s3s9;d4;s7d10;d5s11;s6;s14;;;;s11;s16s17s18;s8d9;s12d14;s15s19;d15;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:4.3448,3.4908,0;5.2111,2.9913,0;-.8766,-.498,0;3.4761,2.9954,0;5.2087,1.9861,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;3.4737,1.9902,0;-1.7391,1.0162,0;4.34,1.4804,0;.0043,1.0087,0;.873,1.5041,0;6.0655,-1.2737,0;4.6986,-1.6364,0;5.7027,.0932,0;2.605,1.4948,0;5.2006,-.7716,0;-3.4805,.0073,0;-.868,1.5198,0;1.7363,.9995,0;.8783,2.5041,0;4.3358,-.2696,0;4.346,3.9908,0;5.6443,3.2409,0;-.8794,-.998,0;3.044,3.2471,0;5.6418,1.7363,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;5.8144,-1.7061,0;6.3165,-.8413,0;6.4979,-1.5247,0;5.131,-1.8875,0;4.2662,-1.3854,0;4.4475,-2.0689,0;5.2703,.3442,0;6.1351,-.1578,0;5.9537,.5256,0;2.8527,1.0605,0;2.3573,1.9292,0;1.7337,.4995,0;

Duplicates CHEMBL105140

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105140.sdf

Formula	C₂₀H₂₁N₃O₂
MW	335.4
InChIKey	DQLIAXKQMTVRFT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	2.96
logP	4.128
PSA	64.11
MR	97.9722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.30895
PM7_Total_Energy_ev	-3888.68929
PM7_Electronic_Energy_ev	-30350.3101
PM7_Dipole_Debye	2.43413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	365.95
PM7_COSMO_Volue_cubic_ang	411.57
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.9459609826589594
OPENEYE_Name	~{N}-[(2-~{tert}-butoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1ccc(c(c1)CNC(=O)c2ccc3cnccc3n2)OC(C)(C)C
Canonical_SMILES	O=C(c1ccc2c(n1)ccnc2)NCc1ccccc1OC(C)(C)C
InChI	1/C20H21N3O2/c1-20(2,3)25-18-7-5-4-6-15(18)13-22-19(24)17-9-8-14-12-21-11-10-16(14)23-17/h4-12H,13H2,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H21N3O2/c1-20(2,3)25-18-7-5-4-6-15(18)13-22-19(24)17-9-8-14-12-21-11-10-16(14)23-17/h4-12H,13H2,1-3H3,(H,22,24)
AuxInfo	1/1/N:16,17,18,1,2,4,5,3,6,7,8,9,19,10,11,12,14,13,15,20,21,23,22,24,25/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;;s3s9;d4;s7d10;d5s11;s6;s14;;;;s11;s16s17s18;s8d9;s12d14;s15s19;d15;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:4.3448,3.4908,0;5.2111,2.9913,0;-.8766,-.498,0;3.4761,2.9954,0;5.2087,1.9861,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;3.4737,1.9902,0;-1.7391,1.0162,0;4.34,1.4804,0;.0043,1.0087,0;.873,1.5041,0;6.0655,-1.2737,0;4.6986,-1.6364,0;5.7027,.0932,0;2.605,1.4948,0;5.2006,-.7716,0;-3.4805,.0073,0;-.868,1.5198,0;1.7363,.9995,0;.8783,2.5041,0;4.3358,-.2696,0;4.346,3.9908,0;5.6443,3.2409,0;-.8794,-.998,0;3.044,3.2471,0;5.6418,1.7363,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;5.8144,-1.7061,0;6.3165,-.8413,0;6.4979,-1.5247,0;5.131,-1.8875,0;4.2662,-1.3854,0;4.4475,-2.0689,0;5.2703,.3442,0;6.1351,-.1578,0;5.9537,.5256,0;2.8527,1.0605,0;2.3573,1.9292,0;1.7337,.4995,0;
Duplicates	CHEMBL105140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105140.sdf