CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107247_p7 (7717)

Formula C₂₂H₂₇Cl₂N₄O

MW 434.39

InChIKey FGYHKGHRFWZNFE-KLEQMNBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

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 5.25

logP 3.707

PSA 51.36

MR 125.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.09304

PM7_Total_Energy_ev -4634.91279

PM7_Electronic_Energy_ev -42525.437

PM7_Dipole_Debye 20.28803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.403

PM7_LUMO_Energy_ev -3.355

PM7_COSMO_Area_square_ang 402.54

PM7_COSMO_Volue_cubic_ang 522.02

PM7_Electron_Affinity_ev 3.355

PM7_Ionization_Energy_ev 11.403

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -7.379

PM7_Electronigativity_ev 7.379

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 6.765611456262426

OPENEYE_Name 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-2-yl]amino]propyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)/p+1/fC22H27Cl2N4O/h25,28H/q+1

InChI_3D 1S/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)/p+1

AuxInfo 1/1/N:15,16,17,19,20,1,18,3,4,2,5,21,22,12,6,13,8,9,11,7,10,14,28,29,25,23,24,26,27/E:(1,2)(4,5)(8,9)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;;;s15;s16;s18;s18;s10d11;s10s14s17;s11s21;s19s20s22;d14;s8;s9;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;s25;s26;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.5106,4.6025,0;-4.2449,5.3265,0;2.6154,2.5125,0;-2.2346,1.8683,0;-2.3752,4.1,0;-3.7423,4.4619,0;-1.732,1.0038,0;-2.7372,2.7329,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2397,3.5974,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.7619,5.0348,0;-1.2594,4.1702,0;-1.0784,4.8538,0;-3.8126,5.5778,0;-4.6771,5.0752,0;-4.4961,5.7587,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-2.6669,1.617,0;-1.8023,2.1196,0;-2.1239,3.6677,0;-2.6265,4.5322,0;-4.1746,4.2107,0;-3.31,4.7132,0;-2.1643,.7525,0;-1.4808,.5715,0;-3.1694,2.4816,0;-2.3049,2.9841,0;-.869,2.0063,0;-3.672,3.3461,0;

Duplicates CHEMBL107247_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p7.sdf

Formula	C₂₂H₂₇Cl₂N₄O
MW	434.39
InChIKey	FGYHKGHRFWZNFE-KLEQMNBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
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	5.25
logP	3.707
PSA	51.36
MR	125.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.09304
PM7_Total_Energy_ev	-4634.91279
PM7_Electronic_Energy_ev	-42525.437
PM7_Dipole_Debye	20.28803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.403
PM7_LUMO_Energy_ev	-3.355
PM7_COSMO_Area_square_ang	402.54
PM7_COSMO_Volue_cubic_ang	522.02
PM7_Electron_Affinity_ev	3.355
PM7_Ionization_Energy_ev	11.403
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-7.379
PM7_Electronigativity_ev	7.379
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	6.765611456262426
OPENEYE_Name	3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-2-yl]amino]propyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)NCCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCCNc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)/p+1/fC22H27Cl2N4O/h25,28H/q+1
InChI_3D	1S/C22H26Cl2N4O/c1-4-28(5-2)13-7-12-25-19-11-10-15-14-16(22(29)27(3)21(15)26-19)20-17(23)8-6-9-18(20)24/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,25,26)/p+1
AuxInfo	1/1/N:15,16,17,19,20,1,18,3,4,2,5,21,22,12,6,13,8,9,11,7,10,14,28,29,25,23,24,26,27/E:(1,2)(4,5)(8,9)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;d6;s5;s6;s7d12;s13;;;;;s15;s16;s18;s18;s10d11;s10s14s17;s11s21;s19s20s22;d14;s8;s9;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;s25;s26;/rC:6.0791,-1.5167,0;.8707,-.4993,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.5106,4.6025,0;-4.2449,5.3265,0;2.6154,2.5125,0;-2.2346,1.8683,0;-2.3752,4.1,0;-3.7423,4.4619,0;-1.732,1.0038,0;-2.7372,2.7329,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2397,3.5974,0;4.3535,1.4968,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.7619,5.0348,0;-1.2594,4.1702,0;-1.0784,4.8538,0;-3.8126,5.5778,0;-4.6771,5.0752,0;-4.4961,5.7587,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-2.6669,1.617,0;-1.8023,2.1196,0;-2.1239,3.6677,0;-2.6265,4.5322,0;-4.1746,4.2107,0;-3.31,4.7132,0;-2.1643,.7525,0;-1.4808,.5715,0;-3.1694,2.4816,0;-2.3049,2.9841,0;-.869,2.0063,0;-3.672,3.3461,0;
Duplicates	CHEMBL107247_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107247_p7.sdf