CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107676_p7 (8205)

Formula C₂₃H₂₉Cl₂N₄O

MW 448.41

InChIKey PMCRAXHPRPRFAQ-POVKUGOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 5

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 5.5

logP 4.0971

PSA 51.36

MR 129.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.33414

PM7_Total_Energy_ev -4784.65264

PM7_Electronic_Energy_ev -42937.1396

PM7_Dipole_Debye 25.91484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.091

PM7_LUMO_Energy_ev -3.621

PM7_COSMO_Area_square_ang 449.77

PM7_COSMO_Volue_cubic_ang 550.12

PM7_Electron_Affinity_ev 3.621

PM7_Ionization_Energy_ev 11.091

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 7.243739759036145

OPENEYE_Name 4-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]butyl-diethyl-ammonium

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

Canonical_SMILES CC[NH+](CCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)/p+1/fC23H29Cl2N4O/h26,29H/q+1

InChI_3D 1S/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)/p+1

AuxInfo 1/1/N:15,16,17,20,21,18,19,1,2,3,22,23,12,4,5,6,13,9,10,8,11,7,14,29,30,26,24,25,27,28/E:(1,2)(4,5)(9,10)(18,19)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s15;s16;s18;s19;s5d11;s8s14s17;s11s22;s20s21s23;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;s26;s27;/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;-2.3628,6.5195,0;-4.3687,8.5136,0;-.8651,2.5198,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-3.3628,6.5166,0;-4.3658,7.5136,0;-4.351,2.5136,0;-4.3599,5.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.3628,6.5136,0;.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;-2.3613,6.0195,0;-2.3643,7.0195,0;-1.8628,6.521,0;-3.8687,8.5151,0;-4.8687,8.5121,0;-4.3702,9.0136,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8539,3.5151,0;-4.8539,3.5121,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-3.3643,7.0166,0;-3.3613,6.0166,0;-4.8658,7.5121,0;-3.8658,7.5151,0;-3.851,2.5151,0;-4.851,2.5121,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.7803,1.2624,0;-4.8628,6.5121,0;

Duplicates CHEMBL107676_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p7.sdf

Formula	C₂₃H₂₉Cl₂N₄O
MW	448.41
InChIKey	PMCRAXHPRPRFAQ-POVKUGOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	5
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	5.5
logP	4.0971
PSA	51.36
MR	129.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.33414
PM7_Total_Energy_ev	-4784.65264
PM7_Electronic_Energy_ev	-42937.1396
PM7_Dipole_Debye	25.91484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.091
PM7_LUMO_Energy_ev	-3.621
PM7_COSMO_Area_square_ang	449.77
PM7_COSMO_Volue_cubic_ang	550.12
PM7_Electron_Affinity_ev	3.621
PM7_Ionization_Energy_ev	11.091
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	7.243739759036145
OPENEYE_Name	4-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]butyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)/p+1/fC23H29Cl2N4O/h26,29H/q+1
InChI_3D	1S/C23H28Cl2N4O/c1-4-29(5-2)12-7-6-11-26-21-14-20-16(15-27-21)13-17(23(30)28(20)3)22-18(24)9-8-10-19(22)25/h8-10,13-15H,4-7,11-12H2,1-3H3,(H,26,27)/p+1
AuxInfo	1/1/N:15,16,17,20,21,18,19,1,2,3,22,23,12,4,5,6,13,9,10,8,11,7,14,29,30,26,24,25,27,28/E:(1,2)(4,5)(9,10)(18,19)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;;s18;s15;s16;s18;s19;s5d11;s8s14s17;s11s22;s20s21s23;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;s26;s27;/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;-2.3628,6.5195,0;-4.3687,8.5136,0;-.8651,2.5198,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-3.3628,6.5166,0;-4.3658,7.5136,0;-4.351,2.5136,0;-4.3599,5.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.3628,6.5136,0;.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;-2.3613,6.0195,0;-2.3643,7.0195,0;-1.8628,6.521,0;-3.8687,8.5151,0;-4.8687,8.5121,0;-4.3702,9.0136,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.8539,3.5151,0;-4.8539,3.5121,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-3.3643,7.0166,0;-3.3613,6.0166,0;-4.8658,7.5121,0;-3.8658,7.5151,0;-3.851,2.5151,0;-4.851,2.5121,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.7803,1.2624,0;-4.8628,6.5121,0;
Duplicates	CHEMBL107676_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107676_p7.sdf