CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108013_p7 (8578)

Formula C₂₃H₂₈Cl₂N₅O

MW 461.41

InChIKey QHXLYXAXXJZXCK-IXSJTJICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 4

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 3.64

logP 4.1197

PSA 54.6

MR 138.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.27009

PM7_Total_Energy_ev -4956.91596

PM7_Electronic_Energy_ev -46202.36035

PM7_Dipole_Debye 18.18982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.558

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 432.68

PM7_COSMO_Volue_cubic_ang 545.27

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 11.558

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.5875

PM7_Electronigativity_ev 7.5875

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 7.249736336733409

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

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

Canonical_SMILES CN1CC[NH+](CC1)CCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)/p+1/fC23H28Cl2N5O/h26,30H/q+1

InChI_3D 1S/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:20,19,1,21,2,3,23,22,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,30,31,28,24,26,25,27,29/E:(5,6)(9,10)(11,12)(18,19)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s5d11;s8s14s19;s15s16s20;s17s18s22;s11s23;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;s28;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;-9.7947,.242,0;-10.0942,-1.4668,0;-8.8047,.0684,0;-9.1042,-1.6403,0;-.8651,2.5198,0;-11.4196,-.3539,0;-6.0771,.5085,0;-6.9416,.0059,0;-5.2125,1.0111,0;-3.4805,.0073,0;-.868,1.5198,0;-10.4346,-.5265,0;-8.4546,-.8735,0;-4.348,1.5136,0;.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;-10.2285,.4907,0;-9.6246,.7121,0;-10.0941,-1.9668,0;-10.5867,-1.5532,0;-8.8062,.5684,0;-8.3127,.1577,0;-8.6719,-1.8915,0;-9.2756,-2.11,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-11.5059,-.8464,0;-11.3333,.1386,0;-11.9121,-.2676,0;-5.8258,.0762,0;-6.3284,.9408,0;-6.6903,-.4263,0;-7.1929,.4382,0;-5.4638,1.4433,0;-4.9613,.5788,0;-4.3495,2.0136,0;-8.1335,-1.2569,0;

Duplicates CHEMBL108013_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p7.sdf

Formula	C₂₃H₂₈Cl₂N₅O
MW	461.41
InChIKey	QHXLYXAXXJZXCK-IXSJTJICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	4
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	3.64
logP	4.1197
PSA	54.6
MR	138.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.27009
PM7_Total_Energy_ev	-4956.91596
PM7_Electronic_Energy_ev	-46202.36035
PM7_Dipole_Debye	18.18982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.558
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	432.68
PM7_COSMO_Volue_cubic_ang	545.27
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	11.558
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.5875
PM7_Electronigativity_ev	7.5875
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	7.249736336733409
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)/p+1/fC23H28Cl2N5O/h26,30H/q+1
InChI_3D	1S/C23H27Cl2N5O/c1-28-9-11-30(12-10-28)8-4-7-26-21-14-20-16(15-27-21)13-17(23(31)29(20)2)22-18(24)5-3-6-19(22)25/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:20,19,1,21,2,3,23,22,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,30,31,28,24,26,25,27,29/E:(5,6)(9,10)(11,12)(18,19)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;;s21;s21;s5d11;s8s14s19;s15s16s20;s17s18s22;s11s23;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;s28;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;-9.7947,.242,0;-10.0942,-1.4668,0;-8.8047,.0684,0;-9.1042,-1.6403,0;-.8651,2.5198,0;-11.4196,-.3539,0;-6.0771,.5085,0;-6.9416,.0059,0;-5.2125,1.0111,0;-3.4805,.0073,0;-.868,1.5198,0;-10.4346,-.5265,0;-8.4546,-.8735,0;-4.348,1.5136,0;.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;-10.2285,.4907,0;-9.6246,.7121,0;-10.0941,-1.9668,0;-10.5867,-1.5532,0;-8.8062,.5684,0;-8.3127,.1577,0;-8.6719,-1.8915,0;-9.2756,-2.11,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-11.5059,-.8464,0;-11.3333,.1386,0;-11.9121,-.2676,0;-5.8258,.0762,0;-6.3284,.9408,0;-6.6903,-.4263,0;-7.1929,.4382,0;-5.4638,1.4433,0;-4.9613,.5788,0;-4.3495,2.0136,0;-8.1335,-1.2569,0;
Duplicates	CHEMBL108013_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108013_p7.sdf