CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110034 (10820)

Formula C₂₀H₁₅Cl₂N₅O

MW 412.28

InChIKey XHGSDPKRXJOFGF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.3824

PSA 72.7

MR 112.104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.34619

PM7_Total_Energy_ev -4418.38993

PM7_Electronic_Energy_ev -34343.17445

PM7_Dipole_Debye 3.00082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 393.32

PM7_COSMO_Volue_cubic_ang 454.23

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 3.1378685428849904

OPENEYE_Name 6-(2,6-dichlorophenyl)-8-methyl-2-(3-pyridylmethylamino)pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCc4cccnc4)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)NCc1cccnc1)Cl

InChI 1/C20H15Cl2N5O/c1-27-18-13(8-14(19(27)28)17-15(21)5-2-6-16(17)22)11-25-20(26-18)24-10-12-4-3-7-23-9-12/h2-9,11H,10H2,1H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C20H15Cl2N5O/c1-27-18-13(8-14(19(27)28)17-15(21)5-2-6-16(17)22)11-25-20(26-18)24-10-12-4-3-7-23-9-12/h2-9,11H,10H2,1H3,(H,24,25,26)

AuxInfo 1/1/N:19,1,2,3,4,5,6,16,8,20,7,11,9,17,12,13,10,14,18,15,27,28,21,25,22,23,24,26/E:(5,6)(15,16)(21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;d7;;s3d8;s4d10;d5s10;s9;;s9;s10d16;s17;;s11;d6s8;s7d15;d14s15;s14s18s19;s15s20;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s20;s20;s25;/rC:2.5963,2.5167,0;-3.4655,-4.0035,0;-3.4712,-3.0035,0;1.7272,3.0114,0;2.5996,1.5115,0;-4.3345,-4.5086,0;-2.6069,1.5113,0;-5.2064,-3.0085,0;-1.739,1.0035,0;.8646,1.5059,0;-4.3373,-2.5034,0;.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;-4.3387,-1.5034,0;-5.2094,-4.0137,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-3.0314,-4.2516,0;-3.0389,-2.7522,0;1.7256,3.5114,0;3.0341,1.2642,0;-4.3316,-5.0086,0;-2.6069,2.0113,0;-5.6393,-2.7585,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-4.7735,-.254,0;

Duplicates CHEMBL110034

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110034.sdf

Formula	C₂₀H₁₅Cl₂N₅O
MW	412.28
InChIKey	XHGSDPKRXJOFGF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.3824
PSA	72.7
MR	112.104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.34619
PM7_Total_Energy_ev	-4418.38993
PM7_Electronic_Energy_ev	-34343.17445
PM7_Dipole_Debye	3.00082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	393.32
PM7_COSMO_Volue_cubic_ang	454.23
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	3.1378685428849904
OPENEYE_Name	6-(2,6-dichlorophenyl)-8-methyl-2-(3-pyridylmethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)NCc4cccnc4)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)NCc1cccnc1)Cl
InChI	1/C20H15Cl2N5O/c1-27-18-13(8-14(19(27)28)17-15(21)5-2-6-16(17)22)11-25-20(26-18)24-10-12-4-3-7-23-9-12/h2-9,11H,10H2,1H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C20H15Cl2N5O/c1-27-18-13(8-14(19(27)28)17-15(21)5-2-6-16(17)22)11-25-20(26-18)24-10-12-4-3-7-23-9-12/h2-9,11H,10H2,1H3,(H,24,25,26)
AuxInfo	1/1/N:19,1,2,3,4,5,6,16,8,20,7,11,9,17,12,13,10,14,18,15,27,28,21,25,22,23,24,26/E:(5,6)(15,16)(21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;d7;;s3d8;s4d10;d5s10;s9;;s9;s10d16;s17;;s11;d6s8;s7d15;d14s15;s14s18s19;s15s20;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s20;s20;s25;/rC:2.5963,2.5167,0;-3.4655,-4.0035,0;-3.4712,-3.0035,0;1.7272,3.0114,0;2.5996,1.5115,0;-4.3345,-4.5086,0;-2.6069,1.5113,0;-5.2064,-3.0085,0;-1.739,1.0035,0;.8646,1.5059,0;-4.3373,-2.5034,0;.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;-4.3387,-1.5034,0;-5.2094,-4.0137,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-3.0314,-4.2516,0;-3.0389,-2.7522,0;1.7256,3.5114,0;3.0341,1.2642,0;-4.3316,-5.0086,0;-2.6069,2.0113,0;-5.6393,-2.7585,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.8387,-1.5041,0;-3.8387,-1.5027,0;-4.7735,-.254,0;
Duplicates	CHEMBL110034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110034.sdf