CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100121_p0 (125)

Formula C₂₄H₂₈N₄O₂

MW 404.51

InChIKey IWDYDSAEPJGCCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.6833

PSA 58.56

MR 126.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.2114

PM7_Total_Energy_ev -4660.12498

PM7_Electronic_Energy_ev -39533.77459

PM7_Dipole_Debye 5.25092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 446

PM7_COSMO_Volue_cubic_ang 497

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.162009839461419

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

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

Canonical_SMILES CCOC(=O)CCN1CCN(CC1)c1cc(nc2c1ccc(n2)C)c1ccccc1

InChI 1/C24H28N4O2/c1-3-30-23(29)11-12-27-13-15-28(16-14-27)22-17-21(19-7-5-4-6-8-19)26-24-20(22)10-9-18(2)25-24/h4-10,17H,3,11-16H2,1-2H3

InChI_3D 1S/C24H28N4O2/c1-3-30-23(29)11-12-27-13-15-28(16-14-27)22-17-21(19-7-5-4-6-8-19)26-24-20(22)10-9-18(2)25-24/h4-10,17H,3,11-16H2,1-2H3

AuxInfo 1/0/N:21,20,24,1,2,3,5,6,7,4,22,23,18,19,16,17,8,13,10,9,12,11,15,14,26,25,28,27,29,30/E:(5,6)(7,8)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;s7;d9;;;;s16;s17;s13;;s15;s22;s21;d12s14;d13s14;s11s16s17;s18s19s23;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/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;0,1.0089,0;1.7414,1.0089,0;2.5662,-7.2654,0;1.724,-2.748,0;3.4588,-2.7577,0;1.7184,-3.7531,0;3.4532,-3.7628,0;-.8675,1.5063,0;1.6863,-9.7605,0;2.5718,-6.2654,0;2.5774,-5.2654,0;1.6918,-8.7605,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;2.5829,-4.2654,0;3.4294,-7.7702,0;1.6974,-7.7606,0;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;1.5565,-2.2769,0;1.231,-2.8317,0;3.9507,-2.8468,0;3.6315,-2.2885,0;1.2266,-3.6626,0;1.5429,-4.2213,0;3.6234,-4.2329,0;3.9459,-3.6778,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;1.1863,-9.7577,0;2.1862,-9.7633,0;1.6835,-10.2605,0;3.0718,-6.2682,0;2.0718,-6.2626,0;3.0774,-5.2682,0;2.0774,-5.2626,0;2.1918,-8.7633,0;1.1918,-8.7578,0;

Duplicates CHEMBL100121_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.sdf

Formula	C₂₄H₂₈N₄O₂
MW	404.51
InChIKey	IWDYDSAEPJGCCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.6833
PSA	58.56
MR	126.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.2114
PM7_Total_Energy_ev	-4660.12498
PM7_Electronic_Energy_ev	-39533.77459
PM7_Dipole_Debye	5.25092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	446
PM7_COSMO_Volue_cubic_ang	497
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.162009839461419
OPENEYE_Name	ethyl 3-[4-(7-methyl-2-phenyl-1,8-naphthyridin-4-yl)piperazin-1-yl]propanoate
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)C)N4CCN(CC4)CCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCN1CCN(CC1)c1cc(nc2c1ccc(n2)C)c1ccccc1
InChI	1/C24H28N4O2/c1-3-30-23(29)11-12-27-13-15-28(16-14-27)22-17-21(19-7-5-4-6-8-19)26-24-20(22)10-9-18(2)25-24/h4-10,17H,3,11-16H2,1-2H3
InChI_3D	1S/C24H28N4O2/c1-3-30-23(29)11-12-27-13-15-28(16-14-27)22-17-21(19-7-5-4-6-8-19)26-24-20(22)10-9-18(2)25-24/h4-10,17H,3,11-16H2,1-2H3
AuxInfo	1/0/N:21,20,24,1,2,3,5,6,7,4,22,23,18,19,16,17,8,13,10,9,12,11,15,14,26,25,28,27,29,30/E:(5,6)(7,8)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;s7;d9;;;;s16;s17;s13;;s15;s22;s21;d12s14;d13s14;s11s16s17;s18s19s23;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/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;0,1.0089,0;1.7414,1.0089,0;2.5662,-7.2654,0;1.724,-2.748,0;3.4588,-2.7577,0;1.7184,-3.7531,0;3.4532,-3.7628,0;-.8675,1.5063,0;1.6863,-9.7605,0;2.5718,-6.2654,0;2.5774,-5.2654,0;1.6918,-8.7605,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;2.5829,-4.2654,0;3.4294,-7.7702,0;1.6974,-7.7606,0;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;1.5565,-2.2769,0;1.231,-2.8317,0;3.9507,-2.8468,0;3.6315,-2.2885,0;1.2266,-3.6626,0;1.5429,-4.2213,0;3.6234,-4.2329,0;3.9459,-3.6778,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;1.1863,-9.7577,0;2.1862,-9.7633,0;1.6835,-10.2605,0;3.0718,-6.2682,0;2.0718,-6.2626,0;3.0774,-5.2682,0;2.0774,-5.2626,0;2.1918,-8.7633,0;1.1918,-8.7578,0;
Duplicates	CHEMBL100121_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.sdf