CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107418_p0 (7913)

Formula C₂₁H₂₄Cl₂N₄O

MW 419.35

InChIKey ABAWTOZNWVBCHD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.51

logP 4.734

PSA 50.16

MR 118.958

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.00982

PM7_Total_Energy_ev -4477.15287

PM7_Electronic_Energy_ev -36464.39892

PM7_Dipole_Debye 4.27484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 429.58

PM7_COSMO_Volue_cubic_ang 492.13

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.8922761401557286

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

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

Canonical_SMILES CCN(CCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,20,21,12,4,5,6,13,9,10,8,11,7,14,27,28,24,22,23,25,26/E:(1,2)(4,5)(7,8)(16,17)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s15;s16;;s20;s5d11;s8s14s17;s11s20;s18s19s21;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;s24;/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;-7.3561,4.2368,0;-7.3458,.7727,0;-.8651,2.5198,0;-6.8535,3.3722,0;-6.8484,1.6402,0;-4.351,2.5136,0;-5.351,2.5107,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-6.351,2.5077,0;.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;-6.9238,4.4881,0;-7.7884,3.9855,0;-7.6074,4.6691,0;-6.9121,.524,0;-7.7796,1.0214,0;-7.5945,.3389,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-7.2858,3.121,0;-6.4212,3.6235,0;-7.2821,1.8889,0;-6.4146,1.3915,0;-3.851,2.5151,0;-4.3524,3.0136,0;-5.3524,3.0107,0;-5.3495,2.0107,0;-4.7803,1.2624,0;

Duplicates CHEMBL107418_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p0.sdf

Formula	C₂₁H₂₄Cl₂N₄O
MW	419.35
InChIKey	ABAWTOZNWVBCHD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.51
logP	4.734
PSA	50.16
MR	118.958
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.00982
PM7_Total_Energy_ev	-4477.15287
PM7_Electronic_Energy_ev	-36464.39892
PM7_Dipole_Debye	4.27484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	429.58
PM7_COSMO_Volue_cubic_ang	492.13
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.8922761401557286
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[2-(diethylamino)ethylamino]-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,20,21,12,4,5,6,13,9,10,8,11,7,14,27,28,24,22,23,25,26/E:(1,2)(4,5)(7,8)(16,17)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s15;s16;;s20;s5d11;s8s14s17;s11s20;s18s19s21;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;s24;/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;-7.3561,4.2368,0;-7.3458,.7727,0;-.8651,2.5198,0;-6.8535,3.3722,0;-6.8484,1.6402,0;-4.351,2.5136,0;-5.351,2.5107,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-6.351,2.5077,0;.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;-6.9238,4.4881,0;-7.7884,3.9855,0;-7.6074,4.6691,0;-6.9121,.524,0;-7.7796,1.0214,0;-7.5945,.3389,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-7.2858,3.121,0;-6.4212,3.6235,0;-7.2821,1.8889,0;-6.4146,1.3915,0;-3.851,2.5151,0;-4.3524,3.0136,0;-5.3524,3.0107,0;-5.3495,2.0107,0;-4.7803,1.2624,0;
Duplicates	CHEMBL107418_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p0.sdf