CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191317_p7 (2533625)

Formula C₂₃H₂₉N₄O₄

MW 425.51

InChIKey QXIJJKHPLSIDNS-NRDOXRLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.6891

PSA 95.56

MR 125.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.26708

PM7_Total_Energy_ev -5135.54954

PM7_Electronic_Energy_ev -46135.59545

PM7_Dipole_Debye 15.27491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.577

PM7_LUMO_Energy_ev -4.025

PM7_COSMO_Area_square_ang 436.53

PM7_COSMO_Volue_cubic_ang 521.3

PM7_Electron_Affinity_ev 4.025

PM7_Ionization_Energy_ev 10.577

PM7_Energy_Gap_ev 6.552

PM7_Global_Hardness_ev 3.276

PM7_Global_Softness_ev 0.3052503052503053

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.819

PM7_Electrophilicity_ev 8.135622863247864

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

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)OC)C)NC(=O)CN3C(=O)C[NH2+]CC3

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CC[NH2+]CC1=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)/p+1/fC23H29N4O4/h24-25H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;.5453,.8899,0;2.1664,-3.7527,0;1.1895,.8899,0;

Duplicates CHEMBL5191317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p7.sdf

Formula	C₂₃H₂₉N₄O₄
MW	425.51
InChIKey	QXIJJKHPLSIDNS-NRDOXRLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.6891
PSA	95.56
MR	125.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.26708
PM7_Total_Energy_ev	-5135.54954
PM7_Electronic_Energy_ev	-46135.59545
PM7_Dipole_Debye	15.27491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.577
PM7_LUMO_Energy_ev	-4.025
PM7_COSMO_Area_square_ang	436.53
PM7_COSMO_Volue_cubic_ang	521.3
PM7_Electron_Affinity_ev	4.025
PM7_Ionization_Energy_ev	10.577
PM7_Energy_Gap_ev	6.552
PM7_Global_Hardness_ev	3.276
PM7_Global_Softness_ev	0.3052503052503053
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.819
PM7_Electrophilicity_ev	8.135622863247864
OPENEYE_Name	(2~{S})-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[[2-(2-oxopiperazin-4-ium-1-yl)acetyl]amino]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)OC)C)NC(=O)CN3C(=O)C[NH2+]CC3
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CC[NH2+]CC1=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)/p+1/fC23H29N4O4/h24-25H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;.5453,.8899,0;2.1664,-3.7527,0;1.1895,.8899,0;
Duplicates	CHEMBL5191317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191317_p7.sdf