CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107247_p0 (7716)

Formula C₂₂H₂₆Cl₂N₄O

MW 433.38

InChIKey FGYHKGHRFWZNFE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

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 5.25

logP 5.1241

PSA 50.16

MR 123.765

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.11286

PM7_Total_Energy_ev -4627.13532

PM7_Electronic_Energy_ev -39544.81237

PM7_Dipole_Debye 6.34172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 436.21

PM7_COSMO_Volue_cubic_ang 520.31

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.7163889028056114

OPENEYE_Name 3-(2,6-dichlorophenyl)-7-[3-(diethylamino)propylamino]-1-methyl-1,8-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCCN(CC)CC)Cl

Canonical_SMILES CCN(CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:15,16,17,19,20,1,18,3,4,2,5,21,22,12,6,13,8,9,11,7,10,14,28,29,25,23,24,26,27/E:(1,2)(4,5)(8,9)(17,18)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;;;s15;s16;s18;s18;s10d11;s10s14s17;s11s21;s19s20s22;d14;s8;s9;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;s25;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8497,6.5114,0;-2.6144,6.5012,0;2.6154,2.5125,0;-.8734,3.5063,0;-.0148,6.0089,0;-1.7469,6.0037,0;-.8705,2.5063,0;-.8764,4.5063,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-.8793,5.5063,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;.5985,6.9437,0;1.101,6.0792,0;1.282,6.7627,0;-2.3656,6.9349,0;-2.8631,6.0674,0;-3.0481,6.7499,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.3734,3.5078,0;-1.3734,3.5048,0;-.2661,6.4411,0;.2365,5.5766,0;-1.9956,5.57,0;-1.4981,6.4375,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;-1.2998,1.2551,0;

Duplicates CHEMBL107247_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p0.sdf

Formula	C₂₂H₂₆Cl₂N₄O
MW	433.38
InChIKey	FGYHKGHRFWZNFE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
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	5.25
logP	5.1241
PSA	50.16
MR	123.765
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.11286
PM7_Total_Energy_ev	-4627.13532
PM7_Electronic_Energy_ev	-39544.81237
PM7_Dipole_Debye	6.34172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	436.21
PM7_COSMO_Volue_cubic_ang	520.31
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.7163889028056114
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[3-(diethylamino)propylamino]-1-methyl-1,8-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:15,16,17,19,20,1,18,3,4,2,5,21,22,12,6,13,8,9,11,7,10,14,28,29,25,23,24,26,27/E:(1,2)(4,5)(8,9)(17,18)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;;;s15;s16;s18;s18;s10d11;s10s14s17;s11s21;s19s20s22;d14;s8;s9;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;s25;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8497,6.5114,0;-2.6144,6.5012,0;2.6154,2.5125,0;-.8734,3.5063,0;-.0148,6.0089,0;-1.7469,6.0037,0;-.8705,2.5063,0;-.8764,4.5063,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-.8793,5.5063,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;.5985,6.9437,0;1.101,6.0792,0;1.282,6.7627,0;-2.3656,6.9349,0;-2.8631,6.0674,0;-3.0481,6.7499,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.3734,3.5078,0;-1.3734,3.5048,0;-.2661,6.4411,0;.2365,5.5766,0;-1.9956,5.57,0;-1.4981,6.4375,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;-1.2998,1.2551,0;
Duplicates	CHEMBL107247_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p0.sdf