CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104304_p7_t0 (4454)

Formula C₂₂H₂₆Cl₂N₅O

MW 447.39

InChIKey KISSTWCKUJFAKX-JEHBDVFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.5216

PSA 65.72

MR 132.442

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.58182

PM7_Total_Energy_ev -4806.66152

PM7_Electronic_Energy_ev -43391.44461

PM7_Dipole_Debye 15.60363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.668

PM7_LUMO_Energy_ev -4.018

PM7_COSMO_Area_square_ang 418.51

PM7_COSMO_Volue_cubic_ang 522.81

PM7_Electron_Affinity_ev 4.018

PM7_Ionization_Energy_ev 11.668

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.843

PM7_Electronigativity_ev 7.843

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 8.040869150326797

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3nc2O)NCCC[NH+]4CCN(CC4)C)Cl

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

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/h25,29-30H/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:19,1,20,2,3,22,21,15,16,17,18,4,5,6,7,8,11,12,10,13,9,14,29,30,27,23,24,25,26,28/E:(4,5)(8,9)(10,11)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s4;s8;s5s7;s2d9;d3s9;d5;d8;;;s15;s16;;;s20;s20;d6s13;d10s14;s15s16s19;s17s18s21;s13s22;s14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s26;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-.8766,-.498,0;-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;.0043,1.0087,0;-2.7259,6.8665,0;-4.056,7.9802,0;-3.3712,6.0959,0;-4.7013,7.2096,0;-2.4295,8.5716,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-3.0715,7.8049,0;-4.3621,6.2636,0;-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;-.8794,-.998,0;-2.6098,2.0258,0;-2.6093,-.992,0;-2.2937,7.1177,0;-2.4038,6.4841,0;-4.4891,8.2302,0;-3.8846,8.4499,0;-2.9375,5.8471,0;-3.5399,5.6252,0;-5.135,6.9608,0;-5.0224,7.5929,0;-2.8129,8.8926,0;-2.0462,8.2506,0;-2.1085,8.9549,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;.8756,2.0041,0;-4.8546,6.1772,0;

Duplicates CHEMBL104304_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p7_t0.sdf

Formula	C₂₂H₂₆Cl₂N₅O
MW	447.39
InChIKey	KISSTWCKUJFAKX-JEHBDVFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.5216
PSA	65.72
MR	132.442
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.58182
PM7_Total_Energy_ev	-4806.66152
PM7_Electronic_Energy_ev	-43391.44461
PM7_Dipole_Debye	15.60363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.668
PM7_LUMO_Energy_ev	-4.018
PM7_COSMO_Area_square_ang	418.51
PM7_COSMO_Volue_cubic_ang	522.81
PM7_Electron_Affinity_ev	4.018
PM7_Ionization_Energy_ev	11.668
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.843
PM7_Electronigativity_ev	7.843
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	8.040869150326797
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-1,6-naphthyridin-2-ol
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3nc2O)NCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCCNc1ncc2c(c1)nc(c(c2)c1c(Cl)cccc1Cl)O
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/h25,29-30H/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:19,1,20,2,3,22,21,15,16,17,18,4,5,6,7,8,11,12,10,13,9,14,29,30,27,23,24,25,26,28/E:(4,5)(8,9)(10,11)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s4;s8;s5s7;s2d9;d3s9;d5;d8;;;s15;s16;;;s20;s20;d6s13;d10s14;s15s16s19;s17s18s21;s13s22;s14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s26;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-.8766,-.498,0;-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;.0043,1.0087,0;-2.7259,6.8665,0;-4.056,7.9802,0;-3.3712,6.0959,0;-4.7013,7.2096,0;-2.4295,8.5716,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-3.0715,7.8049,0;-4.3621,6.2636,0;-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;-.8794,-.998,0;-2.6098,2.0258,0;-2.6093,-.992,0;-2.2937,7.1177,0;-2.4038,6.4841,0;-4.4891,8.2302,0;-3.8846,8.4499,0;-2.9375,5.8471,0;-3.5399,5.6252,0;-5.135,6.9608,0;-5.0224,7.5929,0;-2.8129,8.8926,0;-2.0462,8.2506,0;-2.1085,8.9549,0;-4.8539,3.5121,0;-3.8539,3.5151,0;-4.8569,4.5121,0;-3.8569,4.5151,0;-4.851,2.5121,0;-3.851,2.5151,0;-4.7803,1.2624,0;.8756,2.0041,0;-4.8546,6.1772,0;
Duplicates	CHEMBL104304_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104304_p7_t0.sdf