CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107423_p0 (7920)

Formula C₂₄H₃₀Cl₂N₄O

MW 461.43

InChIKey YRRHAVKHTFWTLV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.9043

PSA 50.16

MR 133.379

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.35598

PM7_Total_Energy_ev -4927.08369

PM7_Electronic_Energy_ev -42094.16675

PM7_Dipole_Debye 3.22062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 488.92

PM7_COSMO_Volue_cubic_ang 559.17

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 2.856485641573457

OPENEYE_Name 3-(2,6-dichlorophenyl)-7-[5-(diethylamino)pentylamino]-1-methyl-1,6-naphthyridin-2-one

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

Canonical_SMILES CCN(CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)

AuxInfo 1/1/N:15,16,17,21,22,18,19,20,1,2,3,23,24,12,4,5,6,13,9,10,8,11,7,14,30,31,27,25,26,28,29/E:(1,2)(4,5)(10,11)(19,20)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s18;s15;s16;s19;s20;s5d11;s8s14s17;s11s23;s21s22s24;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-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;-11.2703,-.5069,0;-9.5293,-3.5017,0;-.8651,2.5198,0;-6.9416,.0059,0;-6.0771,.5085,0;-7.8062,-.4966,0;-10.4028,-1.0043,0;-9.5323,-2.5017,0;-5.2125,1.0111,0;-8.6707,-.9992,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-9.5352,-1.5017,0;.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;-2.6093,-.992,0;-.8794,-.998,0;-11.0215,-.0731,0;-11.519,-.9406,0;-11.704,-.2582,0;-10.0293,-3.5032,0;-9.0293,-3.5003,0;-9.5278,-4.0017,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.6903,-.4263,0;-7.1929,.4382,0;-6.3284,.9408,0;-5.8258,.0762,0;-7.5549,-.9289,0;-8.0574,-.0643,0;-10.6515,-1.4381,0;-10.154,-.5706,0;-9.0323,-2.5003,0;-10.0323,-2.5032,0;-5.4638,1.4433,0;-4.9613,.5788,0;-8.4194,-1.4315,0;-8.922,-.5669,0;-4.3495,2.0136,0;

Duplicates CHEMBL107423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p0.sdf

Formula	C₂₄H₃₀Cl₂N₄O
MW	461.43
InChIKey	YRRHAVKHTFWTLV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.9043
PSA	50.16
MR	133.379
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.35598
PM7_Total_Energy_ev	-4927.08369
PM7_Electronic_Energy_ev	-42094.16675
PM7_Dipole_Debye	3.22062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	488.92
PM7_COSMO_Volue_cubic_ang	559.17
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	2.856485641573457
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[5-(diethylamino)pentylamino]-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)
AuxInfo	1/1/N:15,16,17,21,22,18,19,20,1,2,3,23,24,12,4,5,6,13,9,10,8,11,7,14,30,31,27,25,26,28,29/E:(1,2)(4,5)(10,11)(19,20)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s18;s15;s16;s19;s20;s5d11;s8s14s17;s11s23;s21s22s24;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-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;-11.2703,-.5069,0;-9.5293,-3.5017,0;-.8651,2.5198,0;-6.9416,.0059,0;-6.0771,.5085,0;-7.8062,-.4966,0;-10.4028,-1.0043,0;-9.5323,-2.5017,0;-5.2125,1.0111,0;-8.6707,-.9992,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-9.5352,-1.5017,0;.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;-2.6093,-.992,0;-.8794,-.998,0;-11.0215,-.0731,0;-11.519,-.9406,0;-11.704,-.2582,0;-10.0293,-3.5032,0;-9.0293,-3.5003,0;-9.5278,-4.0017,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.6903,-.4263,0;-7.1929,.4382,0;-6.3284,.9408,0;-5.8258,.0762,0;-7.5549,-.9289,0;-8.0574,-.0643,0;-10.6515,-1.4381,0;-10.154,-.5706,0;-9.0323,-2.5003,0;-10.0323,-2.5032,0;-5.4638,1.4433,0;-4.9613,.5788,0;-8.4194,-1.4315,0;-8.922,-.5669,0;-4.3495,2.0136,0;
Duplicates	CHEMBL107423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p0.sdf