CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107336_p0 (7820)

Formula C₁₈H₂₃N₅O₂

MW 341.41

InChIKey JUASUUUSTHHWOL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

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 -0.02

logP 1.431

PSA 70.59

MR 102.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.49921

PM7_Total_Energy_ev -4041.37261

PM7_Electronic_Energy_ev -31080.20313

PM7_Dipole_Debye 1.64582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.059

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 368.59

PM7_COSMO_Volue_cubic_ang 418.32

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.059

PM7_Energy_Gap_ev 6.723

PM7_Global_Hardness_ev 3.3615

PM7_Global_Softness_ev 0.29748624126134166

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.840375

PM7_Electrophilicity_ev 3.2822410010412018

OPENEYE_Name ~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrimidine-4-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCNC(=O)c3ccncn3)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccncn1

InChI 1/C18H23N5O2/c1-25-17-5-3-2-4-16(17)23-12-10-22(11-13-23)9-8-20-18(24)15-6-7-19-14-21-15/h2-7,14H,8-13H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C18H23N5O2/c1-25-17-5-3-2-4-16(17)23-12-10-22(11-13-23)9-8-20-18(24)15-6-7-19-14-21-15/h2-7,14H,8-13H2,1H3,(H,20,24)

AuxInfo 1/1/N:16,1,2,3,4,5,6,18,17,14,15,12,13,7,10,8,9,11,19,23,20,22,21,24,25/E:(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s10;;;s12;s13;;;s17;s6d7;s7d10;s8s12s13;s14s15s17;s11s18;d11;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:8.2437,-2.1255,0;8.7488,-2.9887,0;7.2437,-2.1256,0;8.2487,-3.8607,0;;0,1.0051,0;1.7348,1.0051,0;6.7436,-2.9976,0;7.2436,-3.8696,0;.8674,-.4976,0;.8674,-1.4976,0;5.246,-3.865,0;5.246,-2.1302,0;4.2409,-3.865,0;4.2409,-2.1302,0;7.2487,-5.6016,0;2.7334,-2.9976,0;1.7334,-2.9976,0;.8674,1.5126,0;1.7348,0,0;5.7436,-2.9976,0;3.7334,-2.9976,0;1.7334,-1.9976,0;.0014,-1.9976,0;6.7462,-4.7371,0;8.4924,-1.6918,0;9.2488,-2.9865,0;6.993,-1.693,0;8.5013,-4.2922,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;5.7162,-4.0351,0;5.1597,-4.3575,0;5.1597,-1.6377,0;5.7162,-1.9601,0;4.3287,-4.3572,0;3.7717,-4.0378,0;3.7717,-1.9574,0;4.3287,-1.638,0;6.8165,-5.8529,0;7.681,-5.3503,0;7.5,-6.0339,0;2.7334,-2.4976,0;2.7334,-3.4976,0;1.2334,-2.9976,0;1.7334,-3.4976,0;2.1664,-1.7476,0;

Duplicates CHEMBL107336_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p0.sdf

Formula	C₁₈H₂₃N₅O₂
MW	341.41
InChIKey	JUASUUUSTHHWOL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
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	-0.02
logP	1.431
PSA	70.59
MR	102.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.49921
PM7_Total_Energy_ev	-4041.37261
PM7_Electronic_Energy_ev	-31080.20313
PM7_Dipole_Debye	1.64582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.059
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	368.59
PM7_COSMO_Volue_cubic_ang	418.32
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.059
PM7_Energy_Gap_ev	6.723
PM7_Global_Hardness_ev	3.3615
PM7_Global_Softness_ev	0.29748624126134166
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.840375
PM7_Electrophilicity_ev	3.2822410010412018
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrimidine-4-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCNC(=O)c3ccncn3)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccncn1
InChI	1/C18H23N5O2/c1-25-17-5-3-2-4-16(17)23-12-10-22(11-13-23)9-8-20-18(24)15-6-7-19-14-21-15/h2-7,14H,8-13H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C18H23N5O2/c1-25-17-5-3-2-4-16(17)23-12-10-22(11-13-23)9-8-20-18(24)15-6-7-19-14-21-15/h2-7,14H,8-13H2,1H3,(H,20,24)
AuxInfo	1/1/N:16,1,2,3,4,5,6,18,17,14,15,12,13,7,10,8,9,11,19,23,20,22,21,24,25/E:(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s10;;;s12;s13;;;s17;s6d7;s7d10;s8s12s13;s14s15s17;s11s18;d11;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:8.2437,-2.1255,0;8.7488,-2.9887,0;7.2437,-2.1256,0;8.2487,-3.8607,0;;0,1.0051,0;1.7348,1.0051,0;6.7436,-2.9976,0;7.2436,-3.8696,0;.8674,-.4976,0;.8674,-1.4976,0;5.246,-3.865,0;5.246,-2.1302,0;4.2409,-3.865,0;4.2409,-2.1302,0;7.2487,-5.6016,0;2.7334,-2.9976,0;1.7334,-2.9976,0;.8674,1.5126,0;1.7348,0,0;5.7436,-2.9976,0;3.7334,-2.9976,0;1.7334,-1.9976,0;.0014,-1.9976,0;6.7462,-4.7371,0;8.4924,-1.6918,0;9.2488,-2.9865,0;6.993,-1.693,0;8.5013,-4.2922,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;5.7162,-4.0351,0;5.1597,-4.3575,0;5.1597,-1.6377,0;5.7162,-1.9601,0;4.3287,-4.3572,0;3.7717,-4.0378,0;3.7717,-1.9574,0;4.3287,-1.638,0;6.8165,-5.8529,0;7.681,-5.3503,0;7.5,-6.0339,0;2.7334,-2.4976,0;2.7334,-3.4976,0;1.2334,-2.9976,0;1.7334,-3.4976,0;2.1664,-1.7476,0;
Duplicates	CHEMBL107336_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p0.sdf