CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107676_p0 (8204)

Formula C₂₃H₂₈Cl₂N₄O

MW 447.41

InChIKey PMCRAXHPRPRFAQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 5

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 5.5

logP 5.5142

PSA 50.16

MR 128.572

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.20269

PM7_Total_Energy_ev -4777.11337

PM7_Electronic_Energy_ev -40459.57055

PM7_Dipole_Debye 4.40784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 468.8

PM7_COSMO_Volue_cubic_ang 537.76

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.8505416666666665

OPENEYE_Name 3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1-methyl-1,6-naphthyridin-2-one

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

Canonical_SMILES CCN(CCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:15,16,17,20,21,18,19,1,2,3,22,23,12,4,5,6,13,9,10,8,11,7,14,29,30,26,24,25,27,28/E:(1,2)(4,5)(9,10)(18,19)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s15;s16;s18;s19;s5d11;s8s14s17;s11s22;s20s21s23;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;s26;/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;-9.2228,4.4633,0;-6.2279,6.2042,0;-.8651,2.5198,0;-5.7151,1.8756,0;-6.2177,2.7402,0;-8.2228,4.4663,0;-6.7254,5.3367,0;-5.2125,1.0111,0;-6.7202,3.6047,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-7.2228,4.4692,0;.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;-9.2213,3.9633,0;-9.2243,4.9633,0;-9.7228,4.4618,0;-6.6617,6.453,0;-5.7942,5.9555,0;-5.9792,6.638,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-5.2828,2.1269,0;-6.1474,1.6243,0;-6.6499,2.4889,0;-5.7854,2.9914,0;-8.2243,4.9663,0;-8.2213,3.9663,0;-6.2916,5.088,0;-7.1591,5.5855,0;-4.9613,.5788,0;-5.6448,.7598,0;-7.1525,3.3534,0;-6.288,3.856,0;-4.3495,2.0136,0;

Duplicates CHEMBL107676_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p0.sdf

Formula	C₂₃H₂₈Cl₂N₄O
MW	447.41
InChIKey	PMCRAXHPRPRFAQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	5
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	5.5
logP	5.5142
PSA	50.16
MR	128.572
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.20269
PM7_Total_Energy_ev	-4777.11337
PM7_Electronic_Energy_ev	-40459.57055
PM7_Dipole_Debye	4.40784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	468.8
PM7_COSMO_Volue_cubic_ang	537.76
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.8505416666666665
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1-methyl-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:15,16,17,20,21,18,19,1,2,3,22,23,12,4,5,6,13,9,10,8,11,7,14,29,30,26,24,25,27,28/E:(1,2)(4,5)(9,10)(18,19)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s15;s16;s18;s19;s5d11;s8s14s17;s11s22;s20s21s23;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;s26;/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;-9.2228,4.4633,0;-6.2279,6.2042,0;-.8651,2.5198,0;-5.7151,1.8756,0;-6.2177,2.7402,0;-8.2228,4.4663,0;-6.7254,5.3367,0;-5.2125,1.0111,0;-6.7202,3.6047,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-7.2228,4.4692,0;.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;-9.2213,3.9633,0;-9.2243,4.9633,0;-9.7228,4.4618,0;-6.6617,6.453,0;-5.7942,5.9555,0;-5.9792,6.638,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-5.2828,2.1269,0;-6.1474,1.6243,0;-6.6499,2.4889,0;-5.7854,2.9914,0;-8.2243,4.9663,0;-8.2213,3.9663,0;-6.2916,5.088,0;-7.1591,5.5855,0;-4.9613,.5788,0;-5.6448,.7598,0;-7.1525,3.3534,0;-6.288,3.856,0;-4.3495,2.0136,0;
Duplicates	CHEMBL107676_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p0.sdf