CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107336_p7 (7821)

Formula C₁₈H₂₄N₅O₂

MW 342.42

InChIKey JUASUUUSTHHWOL-LFZHGYEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.6452

PSA 71.79

MR 103.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.20718

PM7_Total_Energy_ev -4048.82914

PM7_Electronic_Energy_ev -32353.77192

PM7_Dipole_Debye 7.39872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 366.31

PM7_COSMO_Volue_cubic_ang 418.21

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -7.3105

PM7_Electronigativity_ev 7.3105

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 7.3970117993079585

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)c3ccncn3)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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)/p+1/fC18H24N5O2/h20,22H/q+1

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)/p+1

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:49nCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.5054,-9.7589,0;-1.4909,-9.5891,0;.1388,-8.994,0;-1.8357,-8.6449,0;;0,1.0051,0;1.7348,1.0051,0;-.2059,-8.0498,0;-1.1949,-7.8704,0;.8674,-.4976,0;.8674,-1.4976,0;.0955,-6.3456,0;1.4223,-7.4633,0;.7431,-5.5769,0;2.0698,-6.6946,0;-2.5229,-6.7585,0;1.7334,-3.9976,0;1.7334,-2.9976,0;.8674,1.5126,0;1.7348,0,0;.4383,-7.285,0;1.7334,-5.7476,0;1.7334,-1.9976,0;.0014,-1.9976,0;-1.5379,-6.9311,0;-.3339,-10.2286,0;-1.8114,-9.9729,0;.6312,-9.0811,0;-2.3284,-8.56,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-.3375,-6.5956,0;-.2255,-5.9623,0;1.8546,-7.7145,0;1.2495,-7.9325,0;.3101,-5.3269,0;.9132,-5.1067,0;2.5043,-6.4471,0;2.3898,-7.0788,0;-2.6092,-7.251,0;-2.4366,-6.266,0;-3.0154,-6.6721,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.2334,-2.9976,0;2.2334,-2.9976,0;2.1664,-1.7476,0;2.2262,-5.6627,0;

Duplicates CHEMBL107336_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p7.sdf

Formula	C₁₈H₂₄N₅O₂
MW	342.42
InChIKey	JUASUUUSTHHWOL-LFZHGYEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.6452
PSA	71.79
MR	103.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.20718
PM7_Total_Energy_ev	-4048.82914
PM7_Electronic_Energy_ev	-32353.77192
PM7_Dipole_Debye	7.39872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	366.31
PM7_COSMO_Volue_cubic_ang	418.21
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-7.3105
PM7_Electronigativity_ev	7.3105
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	7.3970117993079585
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]pyrimidine-4-carboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)c3ccncn3)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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)/p+1/fC18H24N5O2/h20,22H/q+1
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)/p+1
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:49nCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.5054,-9.7589,0;-1.4909,-9.5891,0;.1388,-8.994,0;-1.8357,-8.6449,0;;0,1.0051,0;1.7348,1.0051,0;-.2059,-8.0498,0;-1.1949,-7.8704,0;.8674,-.4976,0;.8674,-1.4976,0;.0955,-6.3456,0;1.4223,-7.4633,0;.7431,-5.5769,0;2.0698,-6.6946,0;-2.5229,-6.7585,0;1.7334,-3.9976,0;1.7334,-2.9976,0;.8674,1.5126,0;1.7348,0,0;.4383,-7.285,0;1.7334,-5.7476,0;1.7334,-1.9976,0;.0014,-1.9976,0;-1.5379,-6.9311,0;-.3339,-10.2286,0;-1.8114,-9.9729,0;.6312,-9.0811,0;-2.3284,-8.56,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-.3375,-6.5956,0;-.2255,-5.9623,0;1.8546,-7.7145,0;1.2495,-7.9325,0;.3101,-5.3269,0;.9132,-5.1067,0;2.5043,-6.4471,0;2.3898,-7.0788,0;-2.6092,-7.251,0;-2.4366,-6.266,0;-3.0154,-6.6721,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.2334,-2.9976,0;2.2334,-2.9976,0;2.1664,-1.7476,0;2.2262,-5.6627,0;
Duplicates	CHEMBL107336_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107336_p7.sdf