CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08339 (7925)

Formula C₂₁H₁₆Cl₂N₄O₂

MW 427.29

InChIKey ZIQFYVPVJZEOFS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.6112

PSA 80.04

MR 116.187

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.90857

PM7_Total_Energy_ev -4663.84715

PM7_Electronic_Energy_ev -37042.78437

PM7_Dipole_Debye 1.95995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 400.48

PM7_COSMO_Volue_cubic_ang 468.76

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.336042857142857

OPENEYE_Name 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)CO

Canonical_SMILES OCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,17,8,21,11,9,12,18,13,14,10,15,19,16,28,29,22,25,23,24,27,26/E:(6,7)(16,17)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;;s11;s8d16;d15s16;s15s19s20;s12s16;d19;s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s25;s27;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-7.8169,-.5019,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-8.6829,-1.0019,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.5669,-.935,0;-8.0668,-.0689,0;-4.3394,-1.0034,0;-8.6829,-1.5019,0;

Duplicates DB08339

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08339.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08339.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08339.sdf

Formula	C₂₁H₁₆Cl₂N₄O₂
MW	427.29
InChIKey	ZIQFYVPVJZEOFS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.6112
PSA	80.04
MR	116.187
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.90857
PM7_Total_Energy_ev	-4663.84715
PM7_Electronic_Energy_ev	-37042.78437
PM7_Dipole_Debye	1.95995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	400.48
PM7_COSMO_Volue_cubic_ang	468.76
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.336042857142857
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)CO
Canonical_SMILES	OCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,17,8,21,11,9,12,18,13,14,10,15,19,16,28,29,22,25,23,24,27,26/E:(6,7)(16,17)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;;s11;s8d16;d15s16;s15s19s20;s12s16;d19;s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s25;s27;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-7.8169,-.5019,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-8.6829,-1.0019,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.5669,-.935,0;-8.0668,-.0689,0;-4.3394,-1.0034,0;-8.6829,-1.5019,0;
Duplicates	DB08339
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08339.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08339.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08339.sdf