CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110905_p7 (11806)

Formula C₂₅H₂₆Cl₂N₅O₂

MW 499.42

InChIKey KSCDJRWPBJOREH-XEUAZCSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.0323

PSA 73.48

MR 139.933

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.44772

PM7_Total_Energy_ev -5469.51483

PM7_Electronic_Energy_ev -46910.86485

PM7_Dipole_Debye 46.26269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 497.77

PM7_COSMO_Volue_cubic_ang 573.68

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 5.948

PM7_Global_Hardness_ev 2.974

PM7_Global_Softness_ev 0.3362474781439139

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.7435

PM7_Electrophilicity_ev 8.861398789509078

OPENEYE_Name 3-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]propyl-dimethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OCCC[NH+](C)C)Cl

Canonical_SMILES C[NH+](CCCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C

InChI 1/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)/p+1/fC25H26Cl2N5O2/h29,31H/q+1

InChI_3D 1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)/p+1

AuxInfo 1/1/N:21,22,20,1,23,6,7,2,3,4,5,24,25,17,8,9,11,12,18,13,14,10,15,19,16,33,34,26,29,27,30,28,31,32/E:(1,2)(6,7)(8,9)(10,11)(20,21)(26,27)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;;;s23;s23;s8d16;d15s16;s15s19s20;s11s16;s21s22s24;d19;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:2.5963,2.5167,0;-5.2054,.9954,0;-6.0707,-.5084,0;-6.0766,1.4967,0;-6.942,-.0071,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9493,.9981,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-6.8218,5.4983,0;-7.8232,6.4968,0;-7.8189,3.4968,0;-7.8203,4.4968,0;-7.8175,2.4968,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-7.8218,5.4968,0;.866,-.5001,0;-7.8161,1.4968,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-4.7723,1.2454,0;-6.0693,-1.0084,0;-6.0758,1.9967,0;-7.3739,-.2589,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-6.821,4.9983,0;-6.8225,5.9983,0;-6.3218,5.499,0;-7.3232,6.4975,0;-8.3232,6.4961,0;-7.8239,6.9968,0;-8.3189,3.4961,0;-7.3189,3.4975,0;-7.3203,4.4975,0;-8.3203,4.4961,0;-8.3175,2.4961,0;-7.3175,2.4975,0;-4.3394,-1.0034,0;-8.3218,5.4961,0;

Duplicates CHEMBL110905_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p7.sdf

Formula	C₂₅H₂₆Cl₂N₅O₂
MW	499.42
InChIKey	KSCDJRWPBJOREH-XEUAZCSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.0323
PSA	73.48
MR	139.933
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.44772
PM7_Total_Energy_ev	-5469.51483
PM7_Electronic_Energy_ev	-46910.86485
PM7_Dipole_Debye	46.26269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	497.77
PM7_COSMO_Volue_cubic_ang	573.68
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	5.948
PM7_Global_Hardness_ev	2.974
PM7_Global_Softness_ev	0.3362474781439139
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.7435
PM7_Electrophilicity_ev	8.861398789509078
OPENEYE_Name	3-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]propyl-dimethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OCCC[NH+](C)C)Cl
Canonical_SMILES	C[NH+](CCCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C
InChI	1/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)/p+1/fC25H26Cl2N5O2/h29,31H/q+1
InChI_3D	1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)/p+1
AuxInfo	1/1/N:21,22,20,1,23,6,7,2,3,4,5,24,25,17,8,9,11,12,18,13,14,10,15,19,16,33,34,26,29,27,30,28,31,32/E:(1,2)(6,7)(8,9)(10,11)(20,21)(26,27)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;;;s23;s23;s8d16;d15s16;s15s19s20;s11s16;s21s22s24;d19;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:2.5963,2.5167,0;-5.2054,.9954,0;-6.0707,-.5084,0;-6.0766,1.4967,0;-6.942,-.0071,0;1.7272,3.0114,0;2.5996,1.5115,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9493,.9981,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-6.8218,5.4983,0;-7.8232,6.4968,0;-7.8189,3.4968,0;-7.8203,4.4968,0;-7.8175,2.4968,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-7.8218,5.4968,0;.866,-.5001,0;-7.8161,1.4968,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-4.7723,1.2454,0;-6.0693,-1.0084,0;-6.0758,1.9967,0;-7.3739,-.2589,0;1.7256,3.5114,0;3.0341,1.2642,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-6.821,4.9983,0;-6.8225,5.9983,0;-6.3218,5.499,0;-7.3232,6.4975,0;-8.3232,6.4961,0;-7.8239,6.9968,0;-8.3189,3.4961,0;-7.3189,3.4975,0;-7.3203,4.4975,0;-8.3203,4.4961,0;-8.3175,2.4961,0;-7.3175,2.4975,0;-4.3394,-1.0034,0;-8.3218,5.4961,0;
Duplicates	CHEMBL110905_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110905_p7.sdf