CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI272_p0 (118)

Formula C₂₆H₃₅N₅O₆

MW 513.59

InChIKey HPZJMUBDEAMBFI-WRPLANPYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.28

logP 0.9341

PSA 174.09

MR 136.379

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.24358

PM7_Total_Energy_ev -6370.05831

PM7_Electronic_Energy_ev -63369.18536

PM7_Dipole_Debye 3.63309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 479.74

PM7_COSMO_Volue_cubic_ang 652.93

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 2.4081288028014884

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{R})-2-[[2-[[(1~{S})-1-benzyl-2-(2-hydroxyethylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide

SMILES c1ccc(cc1)CC(C(=O)NCCO)N(C(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N)C

Canonical_SMILES OCCNC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C)Cc1ccccc1

InChI 1/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/f/h28-30H

InChI_3D 1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,22,23,20,19,21,24,10,11,12,26,25,13,14,16,15,27,29,28,30,31,37,36,32,33,35,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s13;;s22;s14s17;s15s19;s16s20;s26;s14s21;s15s22;s16s24;s13s18s25;d13;d14;d15;d16;s12;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s29;s30;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7335,10.74,0;-4.9985,10.74,0;-6.7335,11.7452,0;-4.9985,11.7452,0;0,2.0104,0;-5.866,10.2425,0;-5.866,12.2529,0;-1.5,4.8764,0;-4,5.7425,0;1,4.0104,0;-5.866,7.2425,0;-6,5.7425,0;-1.5,3.1444,0;0,3.0104,0;-5.866,9.2425,0;-2.5,4.8764,0;2.5,4.8764,0;3.5,4.8764,0;-5,5.7425,0;0,4.0104,0;-5.866,8.2425,0;-6.866,8.2425,0;-3.5,4.8764,0;1.5,4.8764,0;-5,6.7425,0;-1,4.0104,0;-1,5.7425,0;-3.5,6.6085,0;1.5,3.1444,0;-6.7321,6.7425,0;-5.866,13.2529,0;4.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1662,10.4893,0;-4.5659,10.4893,0;-7.1673,11.9939,0;-4.5648,11.9939,0;-6,6.2425,0;-6,5.2425,0;-6.5,5.7425,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;-5.366,9.2425,0;-6.366,9.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;2.5,4.3764,0;2.5,5.3764,0;3.5,5.3764,0;3.5,4.3764,0;-5,5.2425,0;0,4.5104,0;-5.366,8.2425,0;-7.116,7.8094,0;-7.116,8.6755,0;-3.75,4.4434,0;1.25,5.3094,0;-4.567,6.9925,0;-6.299,13.5029,0;4.75,5.3094,0;

Duplicates ChEBI272_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p0.sdf

Formula	C₂₆H₃₅N₅O₆
MW	513.59
InChIKey	HPZJMUBDEAMBFI-WRPLANPYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.28
logP	0.9341
PSA	174.09
MR	136.379
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.24358
PM7_Total_Energy_ev	-6370.05831
PM7_Electronic_Energy_ev	-63369.18536
PM7_Dipole_Debye	3.63309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	479.74
PM7_COSMO_Volue_cubic_ang	652.93
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	2.4081288028014884
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{R})-2-[[2-[[(1~{S})-1-benzyl-2-(2-hydroxyethylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCO)N(C(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N)C
Canonical_SMILES	OCCNC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C)Cc1ccccc1
InChI	1/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/f/h28-30H
InChI_3D	1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,22,23,20,19,21,24,10,11,12,26,25,13,14,16,15,27,29,28,30,31,37,36,32,33,35,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s13;;s22;s14s17;s15s19;s16s20;s26;s14s21;s15s22;s16s24;s13s18s25;d13;d14;d15;d16;s12;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s29;s30;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7335,10.74,0;-4.9985,10.74,0;-6.7335,11.7452,0;-4.9985,11.7452,0;0,2.0104,0;-5.866,10.2425,0;-5.866,12.2529,0;-1.5,4.8764,0;-4,5.7425,0;1,4.0104,0;-5.866,7.2425,0;-6,5.7425,0;-1.5,3.1444,0;0,3.0104,0;-5.866,9.2425,0;-2.5,4.8764,0;2.5,4.8764,0;3.5,4.8764,0;-5,5.7425,0;0,4.0104,0;-5.866,8.2425,0;-6.866,8.2425,0;-3.5,4.8764,0;1.5,4.8764,0;-5,6.7425,0;-1,4.0104,0;-1,5.7425,0;-3.5,6.6085,0;1.5,3.1444,0;-6.7321,6.7425,0;-5.866,13.2529,0;4.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1662,10.4893,0;-4.5659,10.4893,0;-7.1673,11.9939,0;-4.5648,11.9939,0;-6,6.2425,0;-6,5.2425,0;-6.5,5.7425,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;-5.366,9.2425,0;-6.366,9.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;2.5,4.3764,0;2.5,5.3764,0;3.5,5.3764,0;3.5,4.3764,0;-5,5.2425,0;0,4.5104,0;-5.366,8.2425,0;-7.116,7.8094,0;-7.116,8.6755,0;-3.75,4.4434,0;1.25,5.3094,0;-4.567,6.9925,0;-6.299,13.5029,0;4.75,5.3094,0;
Duplicates	ChEBI272_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p0.sdf