CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108332_p0 (8892)

Formula C₂₅H₃₁Cl₂N₅O

MW 488.46

InChIKey IARQDYQVYMTLQW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 6

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 4.62

logP 4.6857

PSA 53.4

MR 146.798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.59476

PM7_Total_Energy_ev -5249.16545

PM7_Electronic_Energy_ev -45566.5019

PM7_Dipole_Debye 3.45416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 505.05

PM7_COSMO_Volue_cubic_ang 581.51

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.852892169285352

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:20,19,21,23,22,1,2,3,25,24,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,32,33,30,26,28,27,29,31/E:(7,8)(11,12)(13,14)(20,21)(26,27)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s22;s23;s5d11;s8s14s19;s15s16s20;s17s18s24;s11s25;d14;s9;s10;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;s24;s24;s25;s25;s30;/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;-5.2377,9.0236,0;-3.5029,9.0288,0;-5.2347,8.0185,0;-3.4999,8.0237,0;-.8651,2.5198,0;-4.3747,10.5238,0;-4.3569,4.5136,0;-4.3599,5.5136,0;-4.3539,3.5136,0;-4.3628,6.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3717,9.5238,0;-4.3658,7.5136,0;-4.348,1.5136,0;.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;-5.4092,9.4933,0;-5.7299,8.9358,0;-3.0101,8.9439,0;-3.3341,9.4994,0;-5.7272,8.1048,0;-5.4061,7.5488,0;-3.3257,7.555,0;-3.0079,8.1129,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8747,10.5253,0;-4.8747,10.5223,0;-4.3762,11.0238,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8628,6.5151,0;-4.8628,6.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;

Duplicates CHEMBL108332_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p0.sdf

Formula	C₂₅H₃₁Cl₂N₅O
MW	488.46
InChIKey	IARQDYQVYMTLQW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	6
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	4.62
logP	4.6857
PSA	53.4
MR	146.798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.59476
PM7_Total_Energy_ev	-5249.16545
PM7_Electronic_Energy_ev	-45566.5019
PM7_Dipole_Debye	3.45416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	505.05
PM7_COSMO_Volue_cubic_ang	581.51
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.852892169285352
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H31Cl2N5O/c1-30-11-13-32(14-12-30)10-5-3-4-9-28-23-16-22-18(17-29-23)15-19(25(33)31(22)2)24-20(26)7-6-8-21(24)27/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:20,19,21,23,22,1,2,3,25,24,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,32,33,30,26,28,27,29,31/E:(7,8)(11,12)(13,14)(20,21)(26,27)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s22;s23;s5d11;s8s14s19;s15s16s20;s17s18s24;s11s25;d14;s9;s10;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;s24;s24;s25;s25;s30;/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;-5.2377,9.0236,0;-3.5029,9.0288,0;-5.2347,8.0185,0;-3.4999,8.0237,0;-.8651,2.5198,0;-4.3747,10.5238,0;-4.3569,4.5136,0;-4.3599,5.5136,0;-4.3539,3.5136,0;-4.3628,6.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3717,9.5238,0;-4.3658,7.5136,0;-4.348,1.5136,0;.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;-5.4092,9.4933,0;-5.7299,8.9358,0;-3.0101,8.9439,0;-3.3341,9.4994,0;-5.7272,8.1048,0;-5.4061,7.5488,0;-3.3257,7.555,0;-3.0079,8.1129,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8747,10.5253,0;-4.8747,10.5223,0;-4.3762,11.0238,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8628,6.5151,0;-4.8628,6.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;
Duplicates	CHEMBL108332_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108332_p0.sdf