CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102393 (2544)

Formula C₁₉H₁₈BrN₃O₂

MW 400.27

InChIKey OAFIKKOSJJAGRM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

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 3.37

logP 4.5004

PSA 64.11

MR 100.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.03706

PM7_Total_Energy_ev -3947.60576

PM7_Electronic_Energy_ev -30696.96793

PM7_Dipole_Debye 1.8563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 361.12

PM7_COSMO_Volue_cubic_ang 425.66

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.4185

PM7_Electronigativity_ev 5.4185

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 4.123036406403595

OPENEYE_Name 8-bromo-~{N}-[(2-isopropoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide

SMILES c1ccc(c(c1)CNC(=O)c2ccc3cncc(c3n2)Br)OC(C)C

Canonical_SMILES CC(Oc1ccccc1CNC(=O)c1ccc2c(n1)c(Br)cnc2)C

InChI 1/C19H18BrN3O2/c1-12(2)25-17-6-4-3-5-13(17)10-22-19(24)16-8-7-14-9-21-11-15(20)18(14)23-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H18BrN3O2/c1-12(2)25-17-6-4-3-5-13(17)10-22-19(24)16-8-7-14-9-21-11-15(20)18(14)23-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:16,17,1,2,4,5,3,6,7,18,8,19,10,9,13,14,12,11,15,25,20,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;s9;d5s10;s8d11;s6;s14;;;s10;s16s17;s7d8;s11d14;s15s18;d15;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/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,-.492,0;-3.4805,1.0162,0;-1.7434,.0073,0;3.4737,1.9902,0;-1.7391,1.0162,0;4.34,1.4804,0;-2.6098,1.5258,0;.0043,1.0087,0;.873,1.5041,0;6.0673,-.5237,0;4.7004,-.8864,0;2.605,1.4948,0;5.2024,-.0216,0;-3.4805,.0073,0;-.868,1.5198,0;1.7363,.9995,0;.8783,2.5041,0;4.3376,.4804,0;-2.6098,2.5258,0;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;-2.6093,-.992,0;-3.9143,1.2649,0;6.3183,-.0913,0;5.8162,-.9561,0;6.4997,-.7747,0;4.2679,-.6354,0;5.1328,-1.1375,0;4.4493,-1.3189,0;2.3573,1.9292,0;2.8527,1.0605,0;5.4535,.4108,0;1.7337,.4995,0;

Duplicates CHEMBL102393

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102393.sdf

Formula	C₁₉H₁₈BrN₃O₂
MW	400.27
InChIKey	OAFIKKOSJJAGRM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
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	3.37
logP	4.5004
PSA	64.11
MR	100.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.03706
PM7_Total_Energy_ev	-3947.60576
PM7_Electronic_Energy_ev	-30696.96793
PM7_Dipole_Debye	1.8563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	361.12
PM7_COSMO_Volue_cubic_ang	425.66
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.4185
PM7_Electronigativity_ev	5.4185
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	4.123036406403595
OPENEYE_Name	8-bromo-~{N}-[(2-isopropoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1ccc(c(c1)CNC(=O)c2ccc3cncc(c3n2)Br)OC(C)C
Canonical_SMILES	CC(Oc1ccccc1CNC(=O)c1ccc2c(n1)c(Br)cnc2)C
InChI	1/C19H18BrN3O2/c1-12(2)25-17-6-4-3-5-13(17)10-22-19(24)16-8-7-14-9-21-11-15(20)18(14)23-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H18BrN3O2/c1-12(2)25-17-6-4-3-5-13(17)10-22-19(24)16-8-7-14-9-21-11-15(20)18(14)23-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:16,17,1,2,4,5,3,6,7,18,8,19,10,9,13,14,12,11,15,25,20,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;s9;d5s10;s8d11;s6;s14;;;s10;s16s17;s7d8;s11d14;s15s18;d15;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/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,-.492,0;-3.4805,1.0162,0;-1.7434,.0073,0;3.4737,1.9902,0;-1.7391,1.0162,0;4.34,1.4804,0;-2.6098,1.5258,0;.0043,1.0087,0;.873,1.5041,0;6.0673,-.5237,0;4.7004,-.8864,0;2.605,1.4948,0;5.2024,-.0216,0;-3.4805,.0073,0;-.868,1.5198,0;1.7363,.9995,0;.8783,2.5041,0;4.3376,.4804,0;-2.6098,2.5258,0;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;-2.6093,-.992,0;-3.9143,1.2649,0;6.3183,-.0913,0;5.8162,-.9561,0;6.4997,-.7747,0;4.2679,-.6354,0;5.1328,-1.1375,0;4.4493,-1.3189,0;2.3573,1.9292,0;2.8527,1.0605,0;5.4535,.4108,0;1.7337,.4995,0;
Duplicates	CHEMBL102393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102393.sdf