CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104593_p7 (4773)

Formula C₁₉H₂₅N₄O₂

MW 341.43

InChIKey IQYRBWJVVBVMOS-SIBDMKQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.2502

PSA 58.9

MR 105.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.95353

PM7_Total_Energy_ev -3999.13578

PM7_Electronic_Energy_ev -32254.51396

PM7_Dipole_Debye 9.79981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.48

PM7_COSMO_Area_square_ang 369.86

PM7_COSMO_Volue_cubic_ang 422.52

PM7_Electron_Affinity_ev 3.48

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -7.1985

PM7_Electronigativity_ev 7.1985

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 6.967648547801533

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)c3ccncc3)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCNC(=O)c1ccncc1

InChI 1/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)/p+1/fC19H25N4O2/h21-22H/q+1

InChI_3D 1S/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)/p+1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,19,18,15,16,13,14,9,10,11,12,20,23,22,21,24,25/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s9;;;s13;s14;;;s18;s7d8;s10s13s14;s15s16s18;s12s19;d12;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s22;/rC:1.3728,-9.2613,0;2.3583,-9.0915,0;.7286,-8.4964,0;2.7031,-8.1473,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.0733,-7.5522,0;2.0623,-7.3728,0;0,-1,0;.7719,-5.848,0;-.5549,-6.9657,0;.1243,-5.0793,0;-1.2025,-6.197,0;3.3903,-6.2609,0;-.866,-3.5,0;-.866,-2.5,0;0,2.0104,0;.4291,-6.7874,0;-.866,-5.25,0;-.866,-1.5,0;.866,-1.5,0;2.4053,-6.4335,0;1.2013,-9.731,0;2.6788,-9.4753,0;.2362,-8.5835,0;3.1958,-8.0624,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2049,-6.098,0;1.0929,-5.4647,0;-.9872,-7.2169,0;-.3821,-7.4349,0;.5573,-4.8293,0;-.0458,-4.6091,0;-1.6369,-5.9495,0;-1.5224,-6.5812,0;3.4766,-6.7534,0;3.304,-5.7684,0;3.8828,-6.1745,0;-1.366,-3.5,0;-.366,-3.5,0;-.366,-2.5,0;-1.366,-2.5,0;-1.299,-1.25,0;-1.3588,-5.1651,0;

Duplicates CHEMBL104593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p7.sdf

Formula	C₁₉H₂₅N₄O₂
MW	341.43
InChIKey	IQYRBWJVVBVMOS-SIBDMKQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.2502
PSA	58.9
MR	105.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.95353
PM7_Total_Energy_ev	-3999.13578
PM7_Electronic_Energy_ev	-32254.51396
PM7_Dipole_Debye	9.79981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.48
PM7_COSMO_Area_square_ang	369.86
PM7_COSMO_Volue_cubic_ang	422.52
PM7_Electron_Affinity_ev	3.48
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-7.1985
PM7_Electronigativity_ev	7.1985
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	6.967648547801533
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]pyridine-4-carboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)c3ccncc3)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCNC(=O)c1ccncc1
InChI	1/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)/p+1/fC19H25N4O2/h21-22H/q+1
InChI_3D	1S/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)/p+1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,19,18,15,16,13,14,9,10,11,12,20,23,22,21,24,25/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s9;;;s13;s14;;;s18;s7d8;s10s13s14;s15s16s18;s12s19;d12;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s22;/rC:1.3728,-9.2613,0;2.3583,-9.0915,0;.7286,-8.4964,0;2.7031,-8.1473,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.0733,-7.5522,0;2.0623,-7.3728,0;0,-1,0;.7719,-5.848,0;-.5549,-6.9657,0;.1243,-5.0793,0;-1.2025,-6.197,0;3.3903,-6.2609,0;-.866,-3.5,0;-.866,-2.5,0;0,2.0104,0;.4291,-6.7874,0;-.866,-5.25,0;-.866,-1.5,0;.866,-1.5,0;2.4053,-6.4335,0;1.2013,-9.731,0;2.6788,-9.4753,0;.2362,-8.5835,0;3.1958,-8.0624,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2049,-6.098,0;1.0929,-5.4647,0;-.9872,-7.2169,0;-.3821,-7.4349,0;.5573,-4.8293,0;-.0458,-4.6091,0;-1.6369,-5.9495,0;-1.5224,-6.5812,0;3.4766,-6.7534,0;3.304,-5.7684,0;3.8828,-6.1745,0;-1.366,-3.5,0;-.366,-3.5,0;-.366,-2.5,0;-1.366,-2.5,0;-1.299,-1.25,0;-1.3588,-5.1651,0;
Duplicates	CHEMBL104593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p7.sdf