CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI272_p7 (119)

Formula C₂₆H₃₆N₅O₆

MW 514.6

InChIKey HPZJMUBDEAMBFI-VLMKJISENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.28

logP -0.483

PSA 175.71

MR 137.637

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.74668

PM7_Total_Energy_ev -6377.72117

PM7_Electronic_Energy_ev -65143.42212

PM7_Dipole_Debye 9.98738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.553

PM7_LUMO_Energy_ev -2.505

PM7_COSMO_Area_square_ang 479.25

PM7_COSMO_Volue_cubic_ang 632.78

PM7_Electron_Affinity_ev 2.505

PM7_Ionization_Energy_ev 11.553

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -7.029

PM7_Electronigativity_ev 7.029

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 5.460526193633952

OPENEYE_Name [(1~{S})-2-[[(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]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCO)N(C(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)[NH3+])C

Canonical_SMILES OCCNC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])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)/p+1/fC26H36N5O6/h27-30H/q+1

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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3675,10.838,0;-3.6325,10.838,0;-5.3675,11.8432,0;-3.6325,11.8432,0;0,2.0104,0;-4.5,10.3405,0;-4.5,12.3509,0;-1.5,4.8764,0;-1,7.4745,0;1,4.0104,0;-3.5,8.3405,0;-2,8.4745,0;-1.5,3.1444,0;0,3.0104,0;-4.5,9.3405,0;-1,5.7425,0;2.5,4.8764,0;3.5,4.8764,0;-2,7.4745,0;0,4.0104,0;-4.5,8.3405,0;-4.5,7.3405,0;-.5,6.6085,0;1.5,4.8764,0;-3,7.4745,0;-1,4.0104,0;-2.5,4.8764,0;-.5,8.3405,0;1.5,3.1444,0;-3,9.2066,0;-4.5,13.3509,0;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;-5.8002,10.5874,0;-3.1999,10.5874,0;-5.8012,12.0919,0;-3.1988,12.0919,0;-2.5,8.4745,0;-1.5,8.4745,0;-2,8.9745,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;-5,9.3405,0;-4,9.3405,0;-1.433,5.9925,0;-.567,5.4925,0;2.5,4.3764,0;2.5,5.3764,0;3.5,5.3764,0;3.5,4.3764,0;-2,6.9745,0;0,4.5104,0;-5,8.3405,0;-5,7.3405,0;-4,7.3405,0;0,6.6085,0;1.25,5.3094,0;-3.25,7.0415,0;-4.933,13.6009,0;4.75,5.3094,0;-4.5,6.8405,0;

Duplicates ChEBI272_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p7.sdf

Formula	C₂₆H₃₆N₅O₆
MW	514.6
InChIKey	HPZJMUBDEAMBFI-VLMKJISENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.28
logP	-0.483
PSA	175.71
MR	137.637
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.74668
PM7_Total_Energy_ev	-6377.72117
PM7_Electronic_Energy_ev	-65143.42212
PM7_Dipole_Debye	9.98738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.553
PM7_LUMO_Energy_ev	-2.505
PM7_COSMO_Area_square_ang	479.25
PM7_COSMO_Volue_cubic_ang	632.78
PM7_Electron_Affinity_ev	2.505
PM7_Ionization_Energy_ev	11.553
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-7.029
PM7_Electronigativity_ev	7.029
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	5.460526193633952
OPENEYE_Name	[(1~{S})-2-[[(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]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCO)N(C(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)[NH3+])C
Canonical_SMILES	OCCNC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])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)/p+1/fC26H36N5O6/h27-30H/q+1
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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3675,10.838,0;-3.6325,10.838,0;-5.3675,11.8432,0;-3.6325,11.8432,0;0,2.0104,0;-4.5,10.3405,0;-4.5,12.3509,0;-1.5,4.8764,0;-1,7.4745,0;1,4.0104,0;-3.5,8.3405,0;-2,8.4745,0;-1.5,3.1444,0;0,3.0104,0;-4.5,9.3405,0;-1,5.7425,0;2.5,4.8764,0;3.5,4.8764,0;-2,7.4745,0;0,4.0104,0;-4.5,8.3405,0;-4.5,7.3405,0;-.5,6.6085,0;1.5,4.8764,0;-3,7.4745,0;-1,4.0104,0;-2.5,4.8764,0;-.5,8.3405,0;1.5,3.1444,0;-3,9.2066,0;-4.5,13.3509,0;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;-5.8002,10.5874,0;-3.1999,10.5874,0;-5.8012,12.0919,0;-3.1988,12.0919,0;-2.5,8.4745,0;-1.5,8.4745,0;-2,8.9745,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;-5,9.3405,0;-4,9.3405,0;-1.433,5.9925,0;-.567,5.4925,0;2.5,4.3764,0;2.5,5.3764,0;3.5,5.3764,0;3.5,4.3764,0;-2,6.9745,0;0,4.5104,0;-5,8.3405,0;-5,7.3405,0;-4,7.3405,0;0,6.6085,0;1.25,5.3094,0;-3.25,7.0415,0;-4.933,13.6009,0;4.75,5.3094,0;-4.5,6.8405,0;
Duplicates	ChEBI272_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI272_p7.sdf