CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107418_p7 (7914)

Formula C₂₁H₂₅Cl₂N₄O

MW 420.36

InChIKey ABAWTOZNWVBCHD-OEXJBJAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.51

logP 3.3169

PSA 51.36

MR 120.215

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.56857

PM7_Total_Energy_ev -4484.41896

PM7_Electronic_Energy_ev -36936.89116

PM7_Dipole_Debye 33.16126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.158

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 429.74

PM7_COSMO_Volue_cubic_ang 495.46

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 11.158

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 8.00299609375

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

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

Canonical_SMILES CC[NH+](CCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/p+1/fC21H25Cl2N4O/h24,27H/q+1

InChI_3D 1S/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/p+1

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,20,21,12,4,5,6,13,9,10,8,11,7,14,27,28,24,22,23,25,26/E:(1,2)(4,5)(7,8)(16,17)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s15;s16;;s20;s5d11;s8s14s17;s11s20;s18s19s21;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;s24;s25;/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;-3.0075,4.8926,0;-5.0134,6.8867,0;-.8651,2.5198,0;-4.0075,4.8897,0;-5.0105,5.8867,0;-5.0016,2.8867,0;-5.0046,3.8867,0;-3.4805,.0073,0;-.868,1.5198,0;-4.9986,1.8867,0;-5.0075,4.8867,0;.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;-3.006,4.3926,0;-3.009,5.3926,0;-2.5075,4.8941,0;-4.5134,6.8882,0;-5.5134,6.8852,0;-5.0149,7.3867,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.009,5.3897,0;-4.006,4.3897,0;-5.5105,5.8852,0;-4.5105,5.8882,0;-4.5016,2.8882,0;-5.5016,2.8852,0;-4.5046,3.8882,0;-5.5046,3.8852,0;-5.4309,1.6354,0;-5.5075,4.8852,0;

Duplicates CHEMBL107418_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p7.sdf

Formula	C₂₁H₂₅Cl₂N₄O
MW	420.36
InChIKey	ABAWTOZNWVBCHD-OEXJBJAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.51
logP	3.3169
PSA	51.36
MR	120.215
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.56857
PM7_Total_Energy_ev	-4484.41896
PM7_Electronic_Energy_ev	-36936.89116
PM7_Dipole_Debye	33.16126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.158
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	429.74
PM7_COSMO_Volue_cubic_ang	495.46
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	11.158
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	8.00299609375
OPENEYE_Name	2-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]ethyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/p+1/fC21H25Cl2N4O/h24,27H/q+1
InChI_3D	1S/C21H24Cl2N4O/c1-4-27(5-2)10-9-24-19-12-18-14(13-25-19)11-15(21(28)26(18)3)20-16(22)7-6-8-17(20)23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/p+1
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,20,21,12,4,5,6,13,9,10,8,11,7,14,27,28,24,22,23,25,26/E:(1,2)(4,5)(7,8)(16,17)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s15;s16;;s20;s5d11;s8s14s17;s11s20;s18s19s21;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;s24;s25;/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;-3.0075,4.8926,0;-5.0134,6.8867,0;-.8651,2.5198,0;-4.0075,4.8897,0;-5.0105,5.8867,0;-5.0016,2.8867,0;-5.0046,3.8867,0;-3.4805,.0073,0;-.868,1.5198,0;-4.9986,1.8867,0;-5.0075,4.8867,0;.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;-3.006,4.3926,0;-3.009,5.3926,0;-2.5075,4.8941,0;-4.5134,6.8882,0;-5.5134,6.8852,0;-5.0149,7.3867,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-4.009,5.3897,0;-4.006,4.3897,0;-5.5105,5.8852,0;-4.5105,5.8882,0;-4.5016,2.8882,0;-5.5016,2.8852,0;-4.5046,3.8882,0;-5.5046,3.8852,0;-5.4309,1.6354,0;-5.5075,4.8852,0;
Duplicates	CHEMBL107418_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107418_p7.sdf