CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108333_p7 (8895)

Formula C₂₄H₃₀Cl₂N₅O

MW 475.44

InChIKey LXTVIIYXNZBKDS-KBZOXKMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.5098

PSA 54.6

MR 142.953

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.42267

PM7_Total_Energy_ev -5106.42864

PM7_Electronic_Energy_ev -43741.96983

PM7_Dipole_Debye 39.09508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 487.84

PM7_COSMO_Volue_cubic_ang 567.57

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -7.273

PM7_Electronigativity_ev 7.273

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 7.87619550327576

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCC[NH+]4CCN(CC4)C)Cl

Canonical_SMILES CN1CC[NH+](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)/p+1/fC24H30Cl2N5O/h27,31H/q+1

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)/p+1

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:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-6.6553,8.2298,0;-5.3319,9.3514,0;-6.0055,7.4631,0;-4.682,8.5846,0;-.8651,2.5198,0;-6.9618,9.9331,0;-5.0075,4.8867,0;-5.0046,3.8867,0;-5.0105,5.8867,0;-5.0016,2.8867,0;-3.4805,.0073,0;-.868,1.5198,0;-6.3153,9.1702,0;-5.0157,7.6367,0;-4.9986,1.8867,0;.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;-7.0891,8.4785,0;-6.9752,7.8455,0;-4.9003,9.6039,0;-5.506,9.8201,0;-6.4378,7.2118,0;-5.834,6.9934,0;-4.2469,8.3384,0;-4.3633,8.9698,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.5804,10.2564,0;-7.3433,9.6099,0;-7.2851,10.3146,0;-4.5075,4.8882,0;-5.5075,4.8852,0;-5.5046,3.8852,0;-4.5046,3.8882,0;-4.5105,5.8882,0;-5.5105,5.8852,0;-5.5016,2.8852,0;-4.5016,2.8882,0;-5.4309,1.6354,0;-4.5227,7.5532,0;

Duplicates CHEMBL108333_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p7.sdf

Formula	C₂₄H₃₀Cl₂N₅O
MW	475.44
InChIKey	LXTVIIYXNZBKDS-KBZOXKMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.5098
PSA	54.6
MR	142.953
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.42267
PM7_Total_Energy_ev	-5106.42864
PM7_Electronic_Energy_ev	-43741.96983
PM7_Dipole_Debye	39.09508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	487.84
PM7_COSMO_Volue_cubic_ang	567.57
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-7.273
PM7_Electronigativity_ev	7.273
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	7.87619550327576
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-ium-1-yl)butylamino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC24H30Cl2N5O/h27,31H/q+1
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)/p+1
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:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-6.6553,8.2298,0;-5.3319,9.3514,0;-6.0055,7.4631,0;-4.682,8.5846,0;-.8651,2.5198,0;-6.9618,9.9331,0;-5.0075,4.8867,0;-5.0046,3.8867,0;-5.0105,5.8867,0;-5.0016,2.8867,0;-3.4805,.0073,0;-.868,1.5198,0;-6.3153,9.1702,0;-5.0157,7.6367,0;-4.9986,1.8867,0;.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;-7.0891,8.4785,0;-6.9752,7.8455,0;-4.9003,9.6039,0;-5.506,9.8201,0;-6.4378,7.2118,0;-5.834,6.9934,0;-4.2469,8.3384,0;-4.3633,8.9698,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.5804,10.2564,0;-7.3433,9.6099,0;-7.2851,10.3146,0;-4.5075,4.8882,0;-5.5075,4.8852,0;-5.5046,3.8852,0;-4.5046,3.8882,0;-4.5105,5.8882,0;-5.5105,5.8852,0;-5.5016,2.8852,0;-4.5016,2.8882,0;-5.4309,1.6354,0;-4.5227,7.5532,0;
Duplicates	CHEMBL108333_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108333_p7.sdf