CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188499 (2530485)

Formula C₂₅H₂₅Cl₂N₅O₃

MW 514.41

InChIKey ORSGQIQCEFXJJR-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 5.7508

PSA 88.61

MR 142.672

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.71749

PM7_Total_Energy_ev -5756.64805

PM7_Electronic_Energy_ev -52608.10794

PM7_Dipole_Debye 5.59731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 480.25

PM7_COSMO_Volue_cubic_ang 584.61

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 2.7855812801285484

OPENEYE_Name ~{N}-[2-[[(6~{S})-6-(2,6-dichloro-3,5-dimethoxy-phenyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]amino]-3-methyl-phenyl]prop-2-enamide

SMILES c1cc(c(c(c1)NC(=O)C=C)Nc2ncc3c(n2)CCN(C3)c4c(c(cc(c4Cl)OC)OC)Cl)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(n1)CCN(C2)c1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C25H25Cl2N5O3/c1-5-20(33)29-17-8-6-7-14(2)23(17)31-25-28-12-15-13-32(10-9-16(15)30-25)24-21(26)18(34-3)11-19(35-4)22(24)27/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,29,33)(H,28,30,31)/f/h29,31H

InChI_3D 1S/C25H25Cl2N5O3/c1-5-20(33)29-17-8-6-7-14(2)23(17)31-25-28-12-15-13-32(10-9-16(15)30-25)24-21(26)18(34-3)11-19(35-4)22(24)27/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,29,33)(H,28,30,31)

AuxInfo 1/1/N:17,23,24,25,18,1,2,3,21,22,4,5,20,7,6,15,9,11,12,19,13,14,10,8,16,34,35,26,30,27,29,28,31,32,33/E:(3,4)(18,19)(21,22)(26,27)(34,35)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;;d3;d7s9;d4;s4;d8s11;s8d12;s6;;;d17;s18;s6;s15;s21;s7;;;s5d16;d15s16;s8s20s22;s10s16;s9s19;d19;s11s24;s12s25;s13;s14;s1;s2;s3;s4;s5;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;/rC:-4.1186,-1.3921,0;-3.2526,-1.8921,0;-4.1244,-.3921,0;6.7222,-2.8892,0;.8679,-1.5035,0;1.7371,-1.0057,0;-2.3835,-1.387,0;4.9902,-1.8787,0;-3.2553,.113,0;-2.3805,-.3819,0;5.8531,-3.384,0;6.7252,-1.884,0;4.9872,-2.8839,0;5.8593,-1.3736,0;1.7358,0,0;;-5.0049,3.1028,0;-4.136,2.6079,0;-4.1301,1.6079,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4735,.0022,0;-1.5175,-1.8871,0;4.9825,-4.8814,0;7.6003,-.3892,0;0,-1.0057,0;.8679,.5078,0;3.4748,-1.0035,0;-.8675,.4975,0;-3.2612,1.113,0;-4.9932,1.1029,0;5.8501,-4.384,0;7.5943,-1.3892,0;4.1203,-3.3825,0;5.8624,-.3736,0;-4.5509,-1.6434,0;-3.2518,-2.3921,0;-4.5585,-.144,0;7.154,-3.1411,0;.8677,-2.0035,0;-5.0078,3.6028,0;-5.4364,2.8503,0;-3.7044,2.8604,0;2.925,-1.8878,0;2.2825,-1.8877,0;2.2783,.8885,0;2.922,.8902,0;3.6445,.472,0;3.966,-.0843,0;-1.7675,-2.3201,0;-1.2675,-1.4541,0;-1.0845,-2.1371,0;4.7338,-4.4476,0;5.2312,-5.3151,0;4.5487,-5.13,0;7.1003,-.3862,0;8.1003,-.3922,0;7.6033,.1108,0;-.8689,.9975,0;-2.8296,1.3655,0;

Duplicates CHEMBL5188499

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188499.sdf

Formula	C₂₅H₂₅Cl₂N₅O₃
MW	514.41
InChIKey	ORSGQIQCEFXJJR-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	5.7508
PSA	88.61
MR	142.672
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.71749
PM7_Total_Energy_ev	-5756.64805
PM7_Electronic_Energy_ev	-52608.10794
PM7_Dipole_Debye	5.59731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	480.25
PM7_COSMO_Volue_cubic_ang	584.61
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	2.7855812801285484
OPENEYE_Name	~{N}-[2-[[(6~{S})-6-(2,6-dichloro-3,5-dimethoxy-phenyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	c1cc(c(c(c1)NC(=O)C=C)Nc2ncc3c(n2)CCN(C3)c4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(n1)CCN(C2)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C25H25Cl2N5O3/c1-5-20(33)29-17-8-6-7-14(2)23(17)31-25-28-12-15-13-32(10-9-16(15)30-25)24-21(26)18(34-3)11-19(35-4)22(24)27/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,29,33)(H,28,30,31)/f/h29,31H
InChI_3D	1S/C25H25Cl2N5O3/c1-5-20(33)29-17-8-6-7-14(2)23(17)31-25-28-12-15-13-32(10-9-16(15)30-25)24-21(26)18(34-3)11-19(35-4)22(24)27/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,29,33)(H,28,30,31)
AuxInfo	1/1/N:17,23,24,25,18,1,2,3,21,22,4,5,20,7,6,15,9,11,12,19,13,14,10,8,16,34,35,26,30,27,29,28,31,32,33/E:(3,4)(18,19)(21,22)(26,27)(34,35)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;;d3;d7s9;d4;s4;d8s11;s8d12;s6;;;d17;s18;s6;s15;s21;s7;;;s5d16;d15s16;s8s20s22;s10s16;s9s19;d19;s11s24;s12s25;s13;s14;s1;s2;s3;s4;s5;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;/rC:-4.1186,-1.3921,0;-3.2526,-1.8921,0;-4.1244,-.3921,0;6.7222,-2.8892,0;.8679,-1.5035,0;1.7371,-1.0057,0;-2.3835,-1.387,0;4.9902,-1.8787,0;-3.2553,.113,0;-2.3805,-.3819,0;5.8531,-3.384,0;6.7252,-1.884,0;4.9872,-2.8839,0;5.8593,-1.3736,0;1.7358,0,0;;-5.0049,3.1028,0;-4.136,2.6079,0;-4.1301,1.6079,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4735,.0022,0;-1.5175,-1.8871,0;4.9825,-4.8814,0;7.6003,-.3892,0;0,-1.0057,0;.8679,.5078,0;3.4748,-1.0035,0;-.8675,.4975,0;-3.2612,1.113,0;-4.9932,1.1029,0;5.8501,-4.384,0;7.5943,-1.3892,0;4.1203,-3.3825,0;5.8624,-.3736,0;-4.5509,-1.6434,0;-3.2518,-2.3921,0;-4.5585,-.144,0;7.154,-3.1411,0;.8677,-2.0035,0;-5.0078,3.6028,0;-5.4364,2.8503,0;-3.7044,2.8604,0;2.925,-1.8878,0;2.2825,-1.8877,0;2.2783,.8885,0;2.922,.8902,0;3.6445,.472,0;3.966,-.0843,0;-1.7675,-2.3201,0;-1.2675,-1.4541,0;-1.0845,-2.1371,0;4.7338,-4.4476,0;5.2312,-5.3151,0;4.5487,-5.13,0;7.1003,-.3862,0;8.1003,-.3922,0;7.6033,.1108,0;-.8689,.9975,0;-2.8296,1.3655,0;
Duplicates	CHEMBL5188499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188499.sdf