CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185105 (2526865)

Formula C₁₈H₁₈ClN₃O₃

MW 359.81

InChIKey AVICXHCXWDEXQR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 1.7863

PSA 73.1

MR 98.8447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.94022

PM7_Total_Energy_ev -4164.26866

PM7_Electronic_Energy_ev -30611.93237

PM7_Dipole_Debye 4.70015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 376.72

PM7_COSMO_Volue_cubic_ang 415.24

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.9498912133891215

OPENEYE_Name ~{N}-(4-chloro-1-methyl-2,6-dioxo-3-prop-2-ynyl-pyrimidin-5-yl)-3-(p-tolyl)propanamide

SMILES C#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl

Canonical_SMILES C#CCn1c(Cl)c(NC(=O)CCc2ccc(cc2)C)c(=O)n(c1=O)C

InChI 1/C18H18ClN3O3/c1-4-11-22-16(19)15(17(24)21(3)18(22)25)20-14(23)10-9-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H18ClN3O3/c1-4-11-22-16(19)15(17(24)21(3)18(22)25)20-14(23)10-9-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,20,23)

AuxInfo 1/1/N:1,14,15,2,3,4,5,6,17,18,16,7,8,13,9,10,11,12,25,21,20,19,24,22,23/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;d9;s9;;;s7;;s2;s8;s13s17;s10s12s16;s11s12s15;s9s13;d11;d12;d13;s10;s1;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.8674,4.5126,0;.8674,3.5126,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;-.8675,1.5026,0;.8674,5.0126,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-1.2987,-.2518,0;

Duplicates CHEMBL5185105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185105.sdf

Formula	C₁₈H₁₈ClN₃O₃
MW	359.81
InChIKey	AVICXHCXWDEXQR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	1.7863
PSA	73.1
MR	98.8447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.94022
PM7_Total_Energy_ev	-4164.26866
PM7_Electronic_Energy_ev	-30611.93237
PM7_Dipole_Debye	4.70015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	376.72
PM7_COSMO_Volue_cubic_ang	415.24
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.9498912133891215
OPENEYE_Name	~{N}-(4-chloro-1-methyl-2,6-dioxo-3-prop-2-ynyl-pyrimidin-5-yl)-3-(p-tolyl)propanamide
SMILES	C#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl
Canonical_SMILES	C#CCn1c(Cl)c(NC(=O)CCc2ccc(cc2)C)c(=O)n(c1=O)C
InChI	1/C18H18ClN3O3/c1-4-11-22-16(19)15(17(24)21(3)18(22)25)20-14(23)10-9-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H18ClN3O3/c1-4-11-22-16(19)15(17(24)21(3)18(22)25)20-14(23)10-9-13-7-5-12(2)6-8-13/h1,5-8H,9-11H2,2-3H3,(H,20,23)
AuxInfo	1/1/N:1,14,15,2,3,4,5,6,17,18,16,7,8,13,9,10,11,12,25,21,20,19,24,22,23/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;d9;s9;;;s7;;s2;s8;s13s17;s10s12s16;s11s12s15;s9s13;d11;d12;d13;s10;s1;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.8674,4.5126,0;.8674,3.5126,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;-6.0649,-4.5136,0;2.6001,-.5012,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;-.8675,1.5026,0;.8674,5.0126,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5185105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185105.sdf