CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109400_p0 (10094)

Formula C₂₆H₃₈N₄O₄

MW 470.61

InChIKey GVQANTPXHISKAG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.93

logP 4.293

PSA 150.7

MR 133.85

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.76539

PM7_Total_Energy_ev -5633.86229

PM7_Electronic_Energy_ev -54647.32867

PM7_Dipole_Debye 2.39896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 466.64

PM7_COSMO_Volue_cubic_ang 631.05

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.3195598731384446

OPENEYE_Name (2~{S})-2-amino-~{N}-[8-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]octyl]-3-(4-hydroxyphenyl)propanamide

SMILES c1cc(ccc1CC(C(=O)NCCCCCCCCNC(=O)C(Cc2ccc(cc2)O)N)N)O

Canonical_SMILES N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)N)Cc1ccc(cc1)O

InChI 1/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/t23-,24+

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,23,24,15,16,9,10,11,12,25,26,13,14,27,28,29,30,33,34,31,32/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s21;s22;s13s15;s14s16;s25;s26;s13s23;s14s24;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s30;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-16.4975,0;.8646,-16.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-17.5027,0;.8646,-17.5027,0;;1.7321,-16,0;0,2.0104,0;1.7321,-18.0104,0;0,-3,0;1.7321,-13,0;0,-1,0;1.7321,-15,0;.866,-7.5,0;.866,-8.5,0;.866,-6.5,0;.866,-9.5,0;.866,-5.5,0;.866,-10.5,0;.866,-4.5,0;.866,-11.5,0;0,-2,0;1.7321,-14,0;-1,-2,0;2.7321,-14,0;.866,-3.5,0;.866,-12.5,0;-.866,-3.5,0;2.5981,-12.5,0;0,3.0104,0;1.7321,-19.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-16.2469,0;.4319,-16.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-17.7514,0;.4308,-17.7514,0;.5,-1,0;-.5,-1,0;1.2321,-15,0;2.2321,-15,0;.366,-7.5,0;1.366,-7.5,0;1.366,-8.5,0;.366,-8.5,0;.366,-6.5,0;1.366,-6.5,0;1.366,-9.5,0;.366,-9.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-10.5,0;.366,-10.5,0;.366,-4.5,0;1.366,-4.5,0;1.366,-11.5,0;.366,-11.5,0;.5,-2,0;1.2321,-14,0;-1.25,-2.433,0;-1.25,-1.567,0;2.9821,-13.567,0;2.9821,-14.433,0;1.299,-3.25,0;.433,-12.75,0;-.433,3.2604,0;2.1651,-19.2604,0;

Duplicates CHEMBL109400_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p0.sdf

Formula	C₂₆H₃₈N₄O₄
MW	470.61
InChIKey	GVQANTPXHISKAG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.93
logP	4.293
PSA	150.7
MR	133.85
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.76539
PM7_Total_Energy_ev	-5633.86229
PM7_Electronic_Energy_ev	-54647.32867
PM7_Dipole_Debye	2.39896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	466.64
PM7_COSMO_Volue_cubic_ang	631.05
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.3195598731384446
OPENEYE_Name	(2~{S})-2-amino-~{N}-[8-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]octyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)NCCCCCCCCNC(=O)C(Cc2ccc(cc2)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)N)Cc1ccc(cc1)O
InChI	1/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/t23-,24+
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,23,24,15,16,9,10,11,12,25,26,13,14,27,28,29,30,33,34,31,32/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s21;s22;s13s15;s14s16;s25;s26;s13s23;s14s24;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s30;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-16.4975,0;.8646,-16.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-17.5027,0;.8646,-17.5027,0;;1.7321,-16,0;0,2.0104,0;1.7321,-18.0104,0;0,-3,0;1.7321,-13,0;0,-1,0;1.7321,-15,0;.866,-7.5,0;.866,-8.5,0;.866,-6.5,0;.866,-9.5,0;.866,-5.5,0;.866,-10.5,0;.866,-4.5,0;.866,-11.5,0;0,-2,0;1.7321,-14,0;-1,-2,0;2.7321,-14,0;.866,-3.5,0;.866,-12.5,0;-.866,-3.5,0;2.5981,-12.5,0;0,3.0104,0;1.7321,-19.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-16.2469,0;.4319,-16.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-17.7514,0;.4308,-17.7514,0;.5,-1,0;-.5,-1,0;1.2321,-15,0;2.2321,-15,0;.366,-7.5,0;1.366,-7.5,0;1.366,-8.5,0;.366,-8.5,0;.366,-6.5,0;1.366,-6.5,0;1.366,-9.5,0;.366,-9.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-10.5,0;.366,-10.5,0;.366,-4.5,0;1.366,-4.5,0;1.366,-11.5,0;.366,-11.5,0;.5,-2,0;1.2321,-14,0;-1.25,-2.433,0;-1.25,-1.567,0;2.9821,-13.567,0;2.9821,-14.433,0;1.299,-3.25,0;.433,-12.75,0;-.433,3.2604,0;2.1651,-19.2604,0;
Duplicates	CHEMBL109400_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p0.sdf