CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104304_p0_t1 (4453)

Formula C₂₂H₂₆Cl₂N₅O

MW 447.39

InChIKey KISSTWCKUJFAKX-WZGSNQJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.1093

PSA 65.46

MR 133.245

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.01014

PM7_Total_Energy_ev -4806.5998

PM7_Electronic_Energy_ev -39418.09578

PM7_Dipole_Debye 35.9027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.842

PM7_LUMO_Energy_ev -4.11

PM7_COSMO_Area_square_ang 452.85

PM7_COSMO_Volue_cubic_ang 525.46

PM7_Electron_Affinity_ev 4.11

PM7_Ionization_Energy_ev 10.842

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -7.476

PM7_Electronigativity_ev 7.476

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 8.302224598930481

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3[nH]c2=O)NCCC[NH+]4CCN(CC4)C)Cl

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

InChI 1/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30)/p+1/fC22H26Cl2N5O/h25,27,29H/q+1

InChI_3D 1S/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30)/p+1

AuxInfo 1/1/N:19,1,20,2,3,21,22,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,29,30,26,23,24,25,27,28/E:(4,5)(8,9)(10,11)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;s20;s20;s5d11;s8s14;s15s16s19;s11s21;s17s18s22;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;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;-9.7947,.242,0;-10.0942,-1.4668,0;-8.8047,.0684,0;-9.1042,-1.6403,0;-11.4196,-.3539,0;-6.0771,.5085,0;-5.2125,1.0111,0;-6.9416,.0059,0;-3.4805,.0073,0;-.868,1.5198,0;-10.4346,-.5265,0;-4.348,1.5136,0;-8.4546,-.8735,0;.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;-11.5059,-.8464,0;-11.3333,.1386,0;-11.9121,-.2676,0;-5.8258,.0762,0;-6.3284,.9408,0;-5.4638,1.4433,0;-4.9613,.5788,0;-6.6903,-.4263,0;-7.1929,.4382,0;-.8665,2.0198,0;-4.3495,2.0136,0;-8.1335,-1.2569,0;

Duplicates CHEMBL104304_p0_t1;CHEMBL104304_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p0_t1.sdf

Formula	C₂₂H₂₆Cl₂N₅O
MW	447.39
InChIKey	KISSTWCKUJFAKX-WZGSNQJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.1093
PSA	65.46
MR	133.245
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.01014
PM7_Total_Energy_ev	-4806.5998
PM7_Electronic_Energy_ev	-39418.09578
PM7_Dipole_Debye	35.9027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.842
PM7_LUMO_Energy_ev	-4.11
PM7_COSMO_Area_square_ang	452.85
PM7_COSMO_Volue_cubic_ang	525.46
PM7_Electron_Affinity_ev	4.11
PM7_Ionization_Energy_ev	10.842
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-7.476
PM7_Electronigativity_ev	7.476
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	8.302224598930481
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-1~{H}-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3[nH]c2=O)NCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCNc1ncc2c(c1)[nH]c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30)/p+1/fC22H26Cl2N5O/h25,27,29H/q+1
InChI_3D	1S/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30)/p+1
AuxInfo	1/1/N:19,1,20,2,3,21,22,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,29,30,26,23,24,25,27,28/E:(4,5)(8,9)(10,11)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;s20;s20;s5d11;s8s14;s15s16s19;s11s21;s17s18s22;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;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;-9.7947,.242,0;-10.0942,-1.4668,0;-8.8047,.0684,0;-9.1042,-1.6403,0;-11.4196,-.3539,0;-6.0771,.5085,0;-5.2125,1.0111,0;-6.9416,.0059,0;-3.4805,.0073,0;-.868,1.5198,0;-10.4346,-.5265,0;-4.348,1.5136,0;-8.4546,-.8735,0;.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;-11.5059,-.8464,0;-11.3333,.1386,0;-11.9121,-.2676,0;-5.8258,.0762,0;-6.3284,.9408,0;-5.4638,1.4433,0;-4.9613,.5788,0;-6.6903,-.4263,0;-7.1929,.4382,0;-.8665,2.0198,0;-4.3495,2.0136,0;-8.1335,-1.2569,0;
Duplicates	CHEMBL104304_p0_t1;CHEMBL104304_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p0_t1.sdf