CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112080_p0 (13210)

Formula C₂₄H₂₃Cl₂N₅O₂

MW 484.38

InChIKey QBHJVCQCWMYGAJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.0593

PSA 72.28

MR 133.869

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.70321

PM7_Total_Energy_ev -5312.59211

PM7_Electronic_Energy_ev -44733.41489

PM7_Dipole_Debye 2.37937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 476.12

PM7_COSMO_Volue_cubic_ang 548.84

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.1472651827425118

OPENEYE_Name 6-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OCCN(C)C)Cl

Canonical_SMILES CN(CCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C

InChI 1/C24H23Cl2N5O2/c1-30(2)11-12-33-17-9-7-16(8-10-17)28-24-27-14-15-13-18(23(32)31(3)22(15)29-24)21-19(25)5-4-6-20(21)26/h4-10,13-14H,11-12H2,1-3H3,(H,27,28,29)/f/h28H

InChI_3D 1S/C24H23Cl2N5O2/c1-30(2)11-12-33-17-9-7-16(8-10-17)28-24-27-14-15-13-18(23(32)31(3)22(15)29-24)21-19(25)5-4-6-20(21)26/h4-10,13-14H,11-12H2,1-3H3,(H,27,28,29)

AuxInfo 1/1/N:21,22,20,1,6,7,2,3,4,5,23,24,17,8,9,11,12,18,13,14,10,15,19,16,32,33,25,28,26,29,27,30,31/E:(1,2)(5,6)(7,8)(9,10)(19,20)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;;;s23;s8d16;d15s16;s15s19s20;s11s16;s21s22s23;d19;s12s24;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/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;-10.4106,-1.0069,0;-11.2787,.4919,0;-9.5467,.4944,0;-8.6814,.9956,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-10.412,-.0069,0;.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;-9.9106,-1.0061,0;-10.9106,-1.0076,0;-10.4099,-1.5069,0;-11.5281,.0585,0;-11.0294,.9253,0;-11.7121,.7413,0;-9.2961,.0617,0;-9.7973,.927,0;-8.932,1.4283,0;-8.4308,.5629,0;-4.3394,-1.0034,0;

Duplicates CHEMBL112080_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112080_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112080_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112080_p0.sdf

Formula	C₂₄H₂₃Cl₂N₅O₂
MW	484.38
InChIKey	QBHJVCQCWMYGAJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.0593
PSA	72.28
MR	133.869
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.70321
PM7_Total_Energy_ev	-5312.59211
PM7_Electronic_Energy_ev	-44733.41489
PM7_Dipole_Debye	2.37937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	476.12
PM7_COSMO_Volue_cubic_ang	548.84
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.1472651827425118
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(cc4)OCCN(C)C)Cl
Canonical_SMILES	CN(CCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)C
InChI	1/C24H23Cl2N5O2/c1-30(2)11-12-33-17-9-7-16(8-10-17)28-24-27-14-15-13-18(23(32)31(3)22(15)29-24)21-19(25)5-4-6-20(21)26/h4-10,13-14H,11-12H2,1-3H3,(H,27,28,29)/f/h28H
InChI_3D	1S/C24H23Cl2N5O2/c1-30(2)11-12-33-17-9-7-16(8-10-17)28-24-27-14-15-13-18(23(32)31(3)22(15)29-24)21-19(25)5-4-6-20(21)26/h4-10,13-14H,11-12H2,1-3H3,(H,27,28,29)
AuxInfo	1/1/N:21,22,20,1,6,7,2,3,4,5,23,24,17,8,9,11,12,18,13,14,10,15,19,16,32,33,25,28,26,29,27,30,31/E:(1,2)(5,6)(7,8)(9,10)(19,20)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;;s2d3;s4d5;s6d10;d7s10;s9;;s9;s10d17;s18;;;;;s23;s8d16;d15s16;s15s19s20;s11s16;s21s22s23;d19;s12s24;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/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;-10.4106,-1.0069,0;-11.2787,.4919,0;-9.5467,.4944,0;-8.6814,.9956,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-10.412,-.0069,0;.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;-9.9106,-1.0061,0;-10.9106,-1.0076,0;-10.4099,-1.5069,0;-11.5281,.0585,0;-11.0294,.9253,0;-11.7121,.7413,0;-9.2961,.0617,0;-9.7973,.927,0;-8.932,1.4283,0;-8.4308,.5629,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL112080_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112080_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112080_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112080_p0.sdf