CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104532_p0 (4714)

Formula C₂₃H₂₇Cl₂N₅O

MW 460.41

InChIKey ALESBZWZJZPACS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.9055

PSA 53.4

MR 137.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.29455

PM7_Total_Energy_ev -4949.21408

PM7_Electronic_Energy_ev -43119.58707

PM7_Dipole_Debye 5.0156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 460.5

PM7_COSMO_Volue_cubic_ang 544.15

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.738156034806561

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:20,19,1,21,3,4,2,5,23,22,15,16,17,18,12,6,13,8,9,11,7,10,14,30,31,28,24,26,25,27,29/E:(5,6)(11,12)(13,14)(18,19)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s10d11;s10s14s19;s15s16s20;s17s18s22;s11s23;d14;s8;s9;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/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;-1.7512,7.0163,0;-.0164,7.0215,0;-1.7482,6.0112,0;-.0135,6.0164,0;2.6154,2.5125,0;-.8883,8.5165,0;-.8734,3.5063,0;-.8764,4.5063,0;-.8705,2.5063,0;.8707,1.5185,0;2.6125,1.5125,0;-.8853,7.5165,0;-.8793,5.5063,0;-.8675,1.5063,0;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;-1.9228,7.486,0;-2.2435,6.9285,0;.4763,6.9366,0;.1523,7.4921,0;-2.2407,6.0976,0;-1.9197,5.5416,0;.1608,5.5477,0;.4785,6.1056,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.3883,8.518,0;-1.3883,8.515,0;-.8897,9.0165,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;-1.3705,2.5048,0;-.3705,2.5078,0;-1.2998,1.2551,0;

Duplicates CHEMBL104532_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p0.sdf

Formula	C₂₃H₂₇Cl₂N₅O
MW	460.41
InChIKey	ALESBZWZJZPACS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.9055
PSA	53.4
MR	137.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.29455
PM7_Total_Energy_ev	-4949.21408
PM7_Electronic_Energy_ev	-43119.58707
PM7_Dipole_Debye	5.0156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	460.5
PM7_COSMO_Volue_cubic_ang	544.15
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.738156034806561
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:20,19,1,21,3,4,2,5,23,22,15,16,17,18,12,6,13,8,9,11,7,10,14,30,31,28,24,26,25,27,29/E:(5,6)(11,12)(13,14)(18,19)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s10d11;s10s14s19;s15s16s20;s17s18s22;s11s23;d14;s8;s9;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/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;-1.7512,7.0163,0;-.0164,7.0215,0;-1.7482,6.0112,0;-.0135,6.0164,0;2.6154,2.5125,0;-.8883,8.5165,0;-.8734,3.5063,0;-.8764,4.5063,0;-.8705,2.5063,0;.8707,1.5185,0;2.6125,1.5125,0;-.8853,7.5165,0;-.8793,5.5063,0;-.8675,1.5063,0;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;-1.9228,7.486,0;-2.2435,6.9285,0;.4763,6.9366,0;.1523,7.4921,0;-2.2407,6.0976,0;-1.9197,5.5416,0;.1608,5.5477,0;.4785,6.1056,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.3883,8.518,0;-1.3883,8.515,0;-.8897,9.0165,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;-1.3705,2.5048,0;-.3705,2.5078,0;-1.2998,1.2551,0;
Duplicates	CHEMBL104532_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104532_p0.sdf