CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106953 (7384)

Formula C₂₁H₁₉Cl₂N₅O

MW 428.32

InChIKey BSMKGOSXJLCJOB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.679

PSA 64.74

MR 118.209

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.9784

PM7_Total_Energy_ev -4595.28235

PM7_Electronic_Energy_ev -36567.54881

PM7_Dipole_Debye 3.67898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 420.98

PM7_COSMO_Volue_cubic_ang 484.38

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.1916407799681648

OPENEYE_Name 3-(2,6-dichlorophenyl)-7-(3-imidazol-1-ylpropylamino)-1-methyl-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCn4ccnc4)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)NCCCn1cncc1)Cl

InChI 1/C21H19Cl2N5O/c1-27-18-11-19(25-6-3-8-28-9-7-24-13-28)26-12-14(18)10-15(21(27)29)20-16(22)4-2-5-17(20)23/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H19Cl2N5O/c1-27-18-11-19(25-6-3-8-28-9-7-24-13-28)26-12-14(18)10-15(21(27)29)20-16(22)4-2-5-17(20)23/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,25,26)

AuxInfo 1/1/N:18,1,19,2,3,21,5,20,7,15,4,6,8,9,16,12,13,11,14,10,17,28,29,22,26,23,25,24,27/E:(4,5)(16,17)(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;;d6;;d4s9;s2d10;d3s10;s4;s9;s10d15;s16;;;s19;s19;s5d8;s6d14;s7s8s20;s11s17s18;s14s21;d17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-9.392,-.8366,0;-2.6098,-.492,0;-8.7219,-.0942,0;-7.9101,-1.4957,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-6.0771,.5085,0;-6.9416,.0059,0;-5.2125,1.0111,0;-8.89,-1.7031,0;-3.4805,.0073,0;-7.8062,-.4966,0;-.868,1.5198,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-9.8892,-.7844,0;-2.6093,-.992,0;-8.8267,.3947,0;-7.5385,-1.8302,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.3284,.9408,0;-5.8258,.0762,0;-6.6903,-.4263,0;-7.1929,.4382,0;-5.4638,1.4433,0;-4.9613,.5788,0;-4.3495,2.0136,0;

Duplicates CHEMBL106953

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106953.sdf

Formula	C₂₁H₁₉Cl₂N₅O
MW	428.32
InChIKey	BSMKGOSXJLCJOB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.679
PSA	64.74
MR	118.209
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.9784
PM7_Total_Energy_ev	-4595.28235
PM7_Electronic_Energy_ev	-36567.54881
PM7_Dipole_Debye	3.67898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	420.98
PM7_COSMO_Volue_cubic_ang	484.38
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.1916407799681648
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-(3-imidazol-1-ylpropylamino)-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCn4ccnc4)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)NCCCn1cncc1)Cl
InChI	1/C21H19Cl2N5O/c1-27-18-11-19(25-6-3-8-28-9-7-24-13-28)26-12-14(18)10-15(21(27)29)20-16(22)4-2-5-17(20)23/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H19Cl2N5O/c1-27-18-11-19(25-6-3-8-28-9-7-24-13-28)26-12-14(18)10-15(21(27)29)20-16(22)4-2-5-17(20)23/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,25,26)
AuxInfo	1/1/N:18,1,19,2,3,21,5,20,7,15,4,6,8,9,16,12,13,11,14,10,17,28,29,22,26,23,25,24,27/E:(4,5)(16,17)(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;;d6;;d4s9;s2d10;d3s10;s4;s9;s10d15;s16;;;s19;s19;s5d8;s6d14;s7s8s20;s11s17s18;s14s21;d17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-9.392,-.8366,0;-2.6098,-.492,0;-8.7219,-.0942,0;-7.9101,-1.4957,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-6.0771,.5085,0;-6.9416,.0059,0;-5.2125,1.0111,0;-8.89,-1.7031,0;-3.4805,.0073,0;-7.8062,-.4966,0;-.868,1.5198,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-9.8892,-.7844,0;-2.6093,-.992,0;-8.8267,.3947,0;-7.5385,-1.8302,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.3284,.9408,0;-5.8258,.0762,0;-6.6903,-.4263,0;-7.1929,.4382,0;-5.4638,1.4433,0;-4.9613,.5788,0;-4.3495,2.0136,0;
Duplicates	CHEMBL106953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106953.sdf