CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103278_p0_t0 (3380)

Formula C₂₃H₂₆N₄O₃

MW 406.48

InChIKey MZNYHTOYWYLUGI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.0805

PSA 78.79

MR 123.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.24575

PM7_Total_Energy_ev -4805.6457

PM7_Electronic_Energy_ev -38865.43338

PM7_Dipole_Debye 4.10483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 440.98

PM7_COSMO_Volue_cubic_ang 484.39

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 3.012422217182843

OPENEYE_Name ethyl 3-[4-(5-hydroxy-7-phenyl-1,8-naphthyridin-2-yl)piperazin-1-yl]propanoate

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CCN(CC4)CCC(=O)OCC)O

Canonical_SMILES CCOC(=O)CCN1CCN(CC1)c1ccc2c(n1)nc(cc2O)c1ccccc1

InChI 1/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/f/h28H

InChI_3D 1S/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)

AuxInfo 1/1/N:20,23,1,2,3,5,6,4,7,21,22,18,19,16,17,8,10,9,12,11,14,15,13,24,25,27,26,29,28,30/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;;s16;s17;;s15;s21;s20;d12s13;s13d14;s14s16s17;s18s19s22;d15;s11;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-5.2139,3.9986,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.9518,5.9934,0;-4.3464,3.5011,0;-3.4789,3.0037,0;-6.0843,5.496,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;-2.6114,2.5063,0;-6.0784,3.496,0;2.5983,-1.5053,0;-5.2168,4.9986,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-7.2005,5.5597,0;-6.7031,6.4272,0;-7.3856,6.2421,0;-4.0976,3.9349,0;-4.5951,3.0674,0;-3.2301,3.4375,0;-3.7276,2.57,0;-5.8356,5.9297,0;-6.333,5.0622,0;3.0299,-1.7577,0;

Duplicates CHEMBL103278_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t0.sdf

Formula	C₂₃H₂₆N₄O₃
MW	406.48
InChIKey	MZNYHTOYWYLUGI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.0805
PSA	78.79
MR	123.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.24575
PM7_Total_Energy_ev	-4805.6457
PM7_Electronic_Energy_ev	-38865.43338
PM7_Dipole_Debye	4.10483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	440.98
PM7_COSMO_Volue_cubic_ang	484.39
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	3.012422217182843
OPENEYE_Name	ethyl 3-[4-(5-hydroxy-7-phenyl-1,8-naphthyridin-2-yl)piperazin-1-yl]propanoate
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CCN(CC4)CCC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CCN1CCN(CC1)c1ccc2c(n1)nc(cc2O)c1ccccc1
InChI	1/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/f/h28H
InChI_3D	1S/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)
AuxInfo	1/1/N:20,23,1,2,3,5,6,4,7,21,22,18,19,16,17,8,10,9,12,11,14,15,13,24,25,27,26,29,28,30/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;;s16;s17;;s15;s21;s20;d12s13;s13d14;s14s16s17;s18s19s22;d15;s11;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-5.2139,3.9986,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-6.9518,5.9934,0;-4.3464,3.5011,0;-3.4789,3.0037,0;-6.0843,5.496,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;-2.6114,2.5063,0;-6.0784,3.496,0;2.5983,-1.5053,0;-5.2168,4.9986,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-7.2005,5.5597,0;-6.7031,6.4272,0;-7.3856,6.2421,0;-4.0976,3.9349,0;-4.5951,3.0674,0;-3.2301,3.4375,0;-3.7276,2.57,0;-5.8356,5.9297,0;-6.333,5.0622,0;3.0299,-1.7577,0;
Duplicates	CHEMBL103278_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t0.sdf