CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107423_p7 (7921)

Formula C₂₄H₃₁Cl₂N₄O

MW 462.44

InChIKey YRRHAVKHTFWTLV-AVZPZQAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 4.4872

PSA 51.36

MR 134.636

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.10334

PM7_Total_Energy_ev -4934.48589

PM7_Electronic_Energy_ev -42634.49467

PM7_Dipole_Debye 41.01526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 488.58

PM7_COSMO_Volue_cubic_ang 563.8

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -7.207

PM7_Electronigativity_ev 7.207

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 7.679013749260792

OPENEYE_Name 5-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]pentyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)/p+1/fC24H31Cl2N4O/h27,30H/q+1

InChI_3D 1S/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)/p+1

AuxInfo 1/1/N:15,16,17,21,22,18,19,20,1,2,3,23,24,12,4,5,6,13,9,10,8,11,7,14,30,31,27,25,26,28,29/E:(1,2)(4,5)(10,11)(19,20)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s18;s15;s16;s19;s20;s5d11;s8s14s17;s11s23;s21s22s24;d14;s9;s10;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;s23;s23;s24;s24;s27;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;-6.3658,7.5077,0;-4.3717,9.5136,0;-.8651,2.5198,0;-4.3569,4.5136,0;-4.3539,3.5136,0;-4.3599,5.5136,0;-5.3658,7.5106,0;-4.3687,8.5136,0;-4.351,2.5136,0;-4.3628,6.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.3658,7.5136,0;.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;-6.3643,7.0077,0;-6.3672,8.0077,0;-6.8658,7.5062,0;-4.8717,9.5121,0;-3.8717,9.5151,0;-4.3732,10.0136,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-4.8598,5.5121,0;-3.8599,5.5151,0;-5.3673,8.0106,0;-5.3643,7.0106,0;-3.8687,8.5151,0;-4.8687,8.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.8628,6.5121,0;-3.8628,6.5151,0;-4.7803,1.2624,0;-3.8658,7.5151,0;

Duplicates CHEMBL107423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p7.sdf

Formula	C₂₄H₃₁Cl₂N₄O
MW	462.44
InChIKey	YRRHAVKHTFWTLV-AVZPZQAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	4.4872
PSA	51.36
MR	134.636
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.10334
PM7_Total_Energy_ev	-4934.48589
PM7_Electronic_Energy_ev	-42634.49467
PM7_Dipole_Debye	41.01526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	488.58
PM7_COSMO_Volue_cubic_ang	563.8
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-7.207
PM7_Electronigativity_ev	7.207
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	7.679013749260792
OPENEYE_Name	5-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]pentyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)/p+1/fC24H31Cl2N4O/h27,30H/q+1
InChI_3D	1S/C24H30Cl2N4O/c1-4-30(5-2)13-8-6-7-12-27-22-15-21-17(16-28-22)14-18(24(31)29(21)3)23-19(25)10-9-11-20(23)26/h9-11,14-16H,4-8,12-13H2,1-3H3,(H,27,28)/p+1
AuxInfo	1/1/N:15,16,17,21,22,18,19,20,1,2,3,23,24,12,4,5,6,13,9,10,8,11,7,14,30,31,27,25,26,28,29/E:(1,2)(4,5)(10,11)(19,20)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s18;s15;s16;s19;s20;s5d11;s8s14s17;s11s23;s21s22s24;d14;s9;s10;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;s23;s23;s24;s24;s27;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;-6.3658,7.5077,0;-4.3717,9.5136,0;-.8651,2.5198,0;-4.3569,4.5136,0;-4.3539,3.5136,0;-4.3599,5.5136,0;-5.3658,7.5106,0;-4.3687,8.5136,0;-4.351,2.5136,0;-4.3628,6.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.3658,7.5136,0;.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;-6.3643,7.0077,0;-6.3672,8.0077,0;-6.8658,7.5062,0;-4.8717,9.5121,0;-3.8717,9.5151,0;-4.3732,10.0136,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-4.8598,5.5121,0;-3.8599,5.5151,0;-5.3673,8.0106,0;-5.3643,7.0106,0;-3.8687,8.5151,0;-4.8687,8.5121,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.8628,6.5121,0;-3.8628,6.5151,0;-4.7803,1.2624,0;-3.8658,7.5151,0;
Duplicates	CHEMBL107423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107423_p7.sdf