CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191317_p0 (2533624)

Formula C₂₃H₂₈N₄O₄

MW 424.5

InChIKey QXIJJKHPLSIDNS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.4749

PSA 90.98

MR 124.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.0208

PM7_Total_Energy_ev -5128.73513

PM7_Electronic_Energy_ev -45754.4683

PM7_Dipole_Debye 4.50432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 422.49

PM7_COSMO_Volue_cubic_ang 523.23

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 1.9450385433908726

OPENEYE_Name (2~{S})-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)OC)C)NC(=O)CN3C(=O)CNCC3

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1=O)C

InChI 1/C23H28N4O4/c1-26(18-8-10-19(31-2)11-9-18)23(30)20(14-17-6-4-3-5-7-17)25-21(28)16-27-13-12-24-15-22(27)29/h3-11,20,24H,12-16H2,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H28N4O4/c1-26(18-8-10-19(31-2)11-9-18)23(30)20(14-17-6-4-3-5-7-17)25-21(28)16-27-13-12-24-15-22(27)29/h3-11,20,24H,12-16H2,1-2H3,(H,25,28)/t20-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,17,18,21,16,22,10,11,12,23,14,13,15,24,26,27,25,29,28,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;;s17;;;s10;s14;s15s21;s16s17;s13s18s22;s14s23;s11s15s19;d13;d14;d15;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:5.7438,-5.0027,0;5.2463,-4.1352,0;5.2463,-5.8702,0;4.2411,-4.1352,0;4.2411,-5.8702,0;.0043,-5.0027,0;-.8632,-6.5052,0;-.8663,-4.5001,0;-1.7338,-6.0026,0;3.7334,-5.0027,0;.0014,-6.0027,0;-1.7397,-4.9975,0;0,-1.0051,0;.8674,-3.5027,0;1.7334,-6.0027,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-7.5027,0;-2.6057,-3.4975,0;2.7334,-5.0027,0;.8674,-2.5027,0;1.7334,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-4.0027,0;.8674,-6.5027,0;-.8653,-1.5063,0;.0014,-4.0027,0;2.5995,-6.5027,0;-2.6057,-4.4975,0;6.2438,-5.0027,0;5.497,-3.7026,0;5.497,-6.3028,0;3.9924,-3.7015,0;3.9924,-6.3039,0;.4377,-4.7533,0;-.8625,-7.0052,0;-.8648,-4.0001,0;-2.166,-6.2539,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-7.5027,0;1.3674,-7.5027,0;.8674,-8.0027,0;-2.1057,-3.4975,0;-3.1057,-3.4975,0;-2.6057,-2.9975,0;2.7334,-4.5027,0;2.7334,-5.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.2334,-5.0027,0;.8674,1.0075,0;2.1664,-3.7527,0;

Duplicates CHEMBL5191317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p0.sdf

Formula	C₂₃H₂₈N₄O₄
MW	424.5
InChIKey	QXIJJKHPLSIDNS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.4749
PSA	90.98
MR	124.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.0208
PM7_Total_Energy_ev	-5128.73513
PM7_Electronic_Energy_ev	-45754.4683
PM7_Dipole_Debye	4.50432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	422.49
PM7_COSMO_Volue_cubic_ang	523.23
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	1.9450385433908726
OPENEYE_Name	(2~{S})-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)OC)C)NC(=O)CN3C(=O)CNCC3
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1=O)C
InChI	1/C23H28N4O4/c1-26(18-8-10-19(31-2)11-9-18)23(30)20(14-17-6-4-3-5-7-17)25-21(28)16-27-13-12-24-15-22(27)29/h3-11,20,24H,12-16H2,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H28N4O4/c1-26(18-8-10-19(31-2)11-9-18)23(30)20(14-17-6-4-3-5-7-17)25-21(28)16-27-13-12-24-15-22(27)29/h3-11,20,24H,12-16H2,1-2H3,(H,25,28)/t20-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,17,18,21,16,22,10,11,12,23,14,13,15,24,26,27,25,29,28,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;;s17;;;s10;s14;s15s21;s16s17;s13s18s22;s14s23;s11s15s19;d13;d14;d15;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:5.7438,-5.0027,0;5.2463,-4.1352,0;5.2463,-5.8702,0;4.2411,-4.1352,0;4.2411,-5.8702,0;.0043,-5.0027,0;-.8632,-6.5052,0;-.8663,-4.5001,0;-1.7338,-6.0026,0;3.7334,-5.0027,0;.0014,-6.0027,0;-1.7397,-4.9975,0;0,-1.0051,0;.8674,-3.5027,0;1.7334,-6.0027,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-7.5027,0;-2.6057,-3.4975,0;2.7334,-5.0027,0;.8674,-2.5027,0;1.7334,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-4.0027,0;.8674,-6.5027,0;-.8653,-1.5063,0;.0014,-4.0027,0;2.5995,-6.5027,0;-2.6057,-4.4975,0;6.2438,-5.0027,0;5.497,-3.7026,0;5.497,-6.3028,0;3.9924,-3.7015,0;3.9924,-6.3039,0;.4377,-4.7533,0;-.8625,-7.0052,0;-.8648,-4.0001,0;-2.166,-6.2539,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-7.5027,0;1.3674,-7.5027,0;.8674,-8.0027,0;-2.1057,-3.4975,0;-3.1057,-3.4975,0;-2.6057,-2.9975,0;2.7334,-4.5027,0;2.7334,-5.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.2334,-5.0027,0;.8674,1.0075,0;2.1664,-3.7527,0;
Duplicates	CHEMBL5191317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p0.sdf