CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107279_s0_p0 (7761)

Formula C₂₆H₃₂N₄O₆

MW 496.56

InChIKey KLVKCAIZZUINTK-QUNRZGSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.7169

PSA 155.04

MR 137.356

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.51854

PM7_Total_Energy_ev -6142.03713

PM7_Electronic_Energy_ev -54474.42061

PM7_Dipole_Debye 4.8697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 517.42

PM7_COSMO_Volue_cubic_ang 598.29

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 3.034829690734202

OPENEYE_Name ethyl 2-[[1-[(2~{S})-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate

SMILES c1cc(ccc1C(=N)N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)Cc3ccc(cc3)O

Canonical_SMILES CCOC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=N)N)Cc1ccc(cc1)O

InChI 1/C26H32N4O6/c1-2-35-23(32)16-36-21-11-13-30(14-12-21)26(34)22(15-17-3-9-20(31)10-4-17)29-25(33)19-7-5-18(6-8-19)24(27)28/h3-10,21-22,31H,2,11-16H2,1H3,(H3,27,28)(H,29,33)/f/h27,29H,28H2

InChI_3D 1S/C26H32N4O6/c1-2-35-23(32)16-36-21-11-13-30(14-12-21)26(34)22(15-17-3-9-20(31)10-4-17)29-25(33)19-7-5-18(6-8-19)24(27)28/h3-10,21-22,31H,2,11-16H2,1H3,(H3,27,28)(H,29,33)/t22-/m0/s1

AuxInfo 1/1/N:22,25,5,6,1,2,3,4,7,8,17,18,19,20,23,24,11,9,10,12,21,26,16,13,14,15,27,29,30,28,34,33,31,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)/F:m/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s17;s18;s17s18;;s11;s16;s22;s15s23;w13;s15s19s20;s13;s14s26;d14;d15;d16;s12;s16s25;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s34;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;2.0508,-.8913,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4114,1.3778,0;1.7321,4.0104,0;1.2841,-1.5333,0;2.6447,.7357,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-3.6392,7.8495,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;2.9901,-1.2342,0;5.2052,6.0156,0;1.8781,.0937,0;.642,-.7667,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;1.9821,3.5774,0;1.4821,4.4434,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9658,.3524,0;2.3237,1.1191,0;1.116,3.0774,0;-2.3892,9.1486,0;-3.8892,7.4165,0;-3.8892,8.2825,0;.616,4.8094,0;5.2052,6.5156,0;

Duplicates CHEMBL107279_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107279_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107279_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107279_s0_p0.sdf

Formula	C₂₆H₃₂N₄O₆
MW	496.56
InChIKey	KLVKCAIZZUINTK-QUNRZGSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.7169
PSA	155.04
MR	137.356
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.51854
PM7_Total_Energy_ev	-6142.03713
PM7_Electronic_Energy_ev	-54474.42061
PM7_Dipole_Debye	4.8697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	517.42
PM7_COSMO_Volue_cubic_ang	598.29
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	3.034829690734202
OPENEYE_Name	ethyl 2-[[1-[(2~{S})-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=N)N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)Cc3ccc(cc3)O
Canonical_SMILES	CCOC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=N)N)Cc1ccc(cc1)O
InChI	1/C26H32N4O6/c1-2-35-23(32)16-36-21-11-13-30(14-12-21)26(34)22(15-17-3-9-20(31)10-4-17)29-25(33)19-7-5-18(6-8-19)24(27)28/h3-10,21-22,31H,2,11-16H2,1H3,(H3,27,28)(H,29,33)/f/h27,29H,28H2
InChI_3D	1S/C26H32N4O6/c1-2-35-23(32)16-36-21-11-13-30(14-12-21)26(34)22(15-17-3-9-20(31)10-4-17)29-25(33)19-7-5-18(6-8-19)24(27)28/h3-10,21-22,31H,2,11-16H2,1H3,(H3,27,28)(H,29,33)/t22-/m0/s1
AuxInfo	1/1/N:22,25,5,6,1,2,3,4,7,8,17,18,19,20,23,24,11,9,10,12,21,26,16,13,14,15,27,29,30,28,34,33,31,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)/F:m/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s17;s18;s17s18;;s11;s16;s22;s15s23;w13;s15s19s20;s13;s14s26;d14;d15;d16;s12;s16s25;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s34;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;2.0508,-.8913,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4114,1.3778,0;1.7321,4.0104,0;1.2841,-1.5333,0;2.6447,.7357,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-3.6392,7.8495,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;2.9901,-1.2342,0;5.2052,6.0156,0;1.8781,.0937,0;.642,-.7667,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;1.9821,3.5774,0;1.4821,4.4434,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9658,.3524,0;2.3237,1.1191,0;1.116,3.0774,0;-2.3892,9.1486,0;-3.8892,7.4165,0;-3.8892,8.2825,0;.616,4.8094,0;5.2052,6.5156,0;
Duplicates	CHEMBL107279_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107279_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107279_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107279_s0_p0.sdf