CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108333_p0 (8894)

Formula C₂₄H₂₉Cl₂N₅O

MW 474.43

InChIKey LXTVIIYXNZBKDS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 5

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 4.13

logP 4.2956

PSA 53.4

MR 141.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.55765

PM7_Total_Energy_ev -5099.21742

PM7_Electronic_Energy_ev -43295.47146

PM7_Dipole_Debye 3.51383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 485.86

PM7_COSMO_Volue_cubic_ang 562.64

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.872822967863894

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C24H29Cl2N5O/c1-29-10-12-31(13-11-29)9-4-3-8-27-22-15-21-17(16-28-22)14-18(24(32)30(21)2)23-19(25)6-5-7-20(23)26/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H29Cl2N5O/c1-29-10-12-31(13-11-29)9-4-3-8-27-22-15-21-17(16-28-22)14-18(24(32)30(21)2)23-19(25)6-5-7-20(23)26/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:20,19,22,21,1,2,3,24,23,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,31,32,29,25,27,26,28,30/E:(6,7)(10,11)(12,13)(19,20)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s22;s5d11;s8s14s19;s15s16s20;s17s18s23;s11s24;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;s29;/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;-5.2347,8.0236,0;-3.4999,8.0288,0;-5.2317,7.0185,0;-3.4969,7.0237,0;-.8651,2.5198,0;-4.3717,9.5238,0;-4.3569,4.5136,0;-4.3539,3.5136,0;-4.3599,5.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3688,8.5238,0;-4.3628,6.5136,0;-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;-5.4062,8.4933,0;-5.7269,7.9358,0;-3.0072,7.9439,0;-3.3311,8.4994,0;-5.7242,7.1049,0;-5.4031,6.5488,0;-3.3227,6.555,0;-3.0049,7.1129,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8717,9.5253,0;-4.8717,9.5223,0;-4.3732,10.0238,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;

Duplicates CHEMBL108333_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p0.sdf

Formula	C₂₄H₂₉Cl₂N₅O
MW	474.43
InChIKey	LXTVIIYXNZBKDS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	5
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	4.13
logP	4.2956
PSA	53.4
MR	141.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.55765
PM7_Total_Energy_ev	-5099.21742
PM7_Electronic_Energy_ev	-43295.47146
PM7_Dipole_Debye	3.51383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	485.86
PM7_COSMO_Volue_cubic_ang	562.64
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.872822967863894
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)butylamino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C24H29Cl2N5O/c1-29-10-12-31(13-11-29)9-4-3-8-27-22-15-21-17(16-28-22)14-18(24(32)30(21)2)23-19(25)6-5-7-20(23)26/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H29Cl2N5O/c1-29-10-12-31(13-11-29)9-4-3-8-27-22-15-21-17(16-28-22)14-18(24(32)30(21)2)23-19(25)6-5-7-20(23)26/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:20,19,22,21,1,2,3,24,23,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,31,32,29,25,27,26,28,30/E:(6,7)(10,11)(12,13)(19,20)(25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s22;s5d11;s8s14s19;s15s16s20;s17s18s23;s11s24;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;s29;/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;-5.2347,8.0236,0;-3.4999,8.0288,0;-5.2317,7.0185,0;-3.4969,7.0237,0;-.8651,2.5198,0;-4.3717,9.5238,0;-4.3569,4.5136,0;-4.3539,3.5136,0;-4.3599,5.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.3688,8.5238,0;-4.3628,6.5136,0;-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;-5.4062,8.4933,0;-5.7269,7.9358,0;-3.0072,7.9439,0;-3.3311,8.4994,0;-5.7242,7.1049,0;-5.4031,6.5488,0;-3.3227,6.555,0;-3.0049,7.1129,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8717,9.5253,0;-4.8717,9.5223,0;-4.3732,10.0238,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;
Duplicates	CHEMBL108333_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p0.sdf