CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183168_s0_p7 (98024)

Formula C₂₄H₃₅N₄O₈

MW 507.56

InChIKey SDDAYZYYUJILPB-GTPJTSRONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.55

logP 0.4337

PSA 209.77

MR 131.664

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.73358

PM7_Total_Energy_ev -6531.70865

PM7_Electronic_Energy_ev -67352.48188

PM7_Dipole_Debye 11.23235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.935

PM7_LUMO_Energy_ev 1.981

PM7_COSMO_Area_square_ang 446.03

PM7_COSMO_Volue_cubic_ang 617.06

PM7_Electron_Affinity_ev -1.981

PM7_Ionization_Energy_ev 5.935

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -1.977

PM7_Electronigativity_ev 1.977

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 0.49375050530570996

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])[NH3+])O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)O)[NH3+])C

InChI 1/C24H36N4O8/c1-12(2)9-17(26-21(32)16(25)11-19(30)31)22(33)28-20(13(3)4)23(34)27-18(24(35)36)10-14-5-7-15(29)8-6-14/h5-8,12-13,16-18,20,29H,9-11,25H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)/p-1/fC24H35N4O8/h25-28H/q-1

InChI_3D 1S/C24H36N4O8/c1-12(2)9-17(26-21(32)16(25)11-19(30)31)22(33)28-20(13(3)4)23(34)27-18(24(35)36)10-14-5-7-15(29)8-6-14/h5-8,12-13,16-18,20,29H,9-11,25H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)/p+1/t16-,17-,18-,20-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,18,16,17,23,24,5,6,19,20,22,10,21,7,8,9,11,25,26,28,27,34,32,35,29,30,31,33,36/E:(1,2)(3,4)(5,6)(7,8)(30,31)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s10;;s7s17;s8s18;s9;s11s16;s12s13s18;s14s15s21;s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;d11;s6;s10;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s27;s28;s34;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5,-6.866,0;3.366,-4.366,0;1.5,-2.866,0;.5,-7.866,0;-1,-2,0;5.366,-6.366,0;6.366,-5.366,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;1.5,-7.866,0;4.366,-5.366,0;2.5,-7.866,0;3.366,-5.366,0;2.5,-2.866,0;0,-2,0;5.366,-5.366,0;3.5,-2.866,0;3.5,-7.866,0;3.366,-6.366,0;2.5,-3.866,0;1,-2,0;1.634,-6.366,0;4.2321,-3.866,0;1,-3.7321,0;0,-8.7321,0;-1.5,-2.866,0;0,3.0104,0;0,-7,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.866,-6.366,0;5.866,-6.366,0;5.366,-6.866,0;6.366,-5.866,0;6.366,-4.866,0;6.866,-5.366,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;1.5,-8.366,0;1.5,-7.366,0;4.366,-5.866,0;4.366,-4.866,0;2.5,-8.366,0;2.866,-5.366,0;2.5,-2.366,0;0,-2.5,0;5.366,-4.866,0;3.5,-3.366,0;3.5,-8.366,0;3.5,-7.366,0;3.799,-6.616,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;4,-7.866,0;

Duplicates ChEBI183168_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183168_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183168_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183168_s0_p7.sdf

Formula	C₂₄H₃₅N₄O₈
MW	507.56
InChIKey	SDDAYZYYUJILPB-GTPJTSRONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.55
logP	0.4337
PSA	209.77
MR	131.664
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.73358
PM7_Total_Energy_ev	-6531.70865
PM7_Electronic_Energy_ev	-67352.48188
PM7_Dipole_Debye	11.23235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.935
PM7_LUMO_Energy_ev	1.981
PM7_COSMO_Area_square_ang	446.03
PM7_COSMO_Volue_cubic_ang	617.06
PM7_Electron_Affinity_ev	-1.981
PM7_Ionization_Energy_ev	5.935
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-1.977
PM7_Electronigativity_ev	1.977
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	0.49375050530570996
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])[NH3+])O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)O)[NH3+])C
InChI	1/C24H36N4O8/c1-12(2)9-17(26-21(32)16(25)11-19(30)31)22(33)28-20(13(3)4)23(34)27-18(24(35)36)10-14-5-7-15(29)8-6-14/h5-8,12-13,16-18,20,29H,9-11,25H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)/p-1/fC24H35N4O8/h25-28H/q-1
InChI_3D	1S/C24H36N4O8/c1-12(2)9-17(26-21(32)16(25)11-19(30)31)22(33)28-20(13(3)4)23(34)27-18(24(35)36)10-14-5-7-15(29)8-6-14/h5-8,12-13,16-18,20,29H,9-11,25H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)/p+1/t16-,17-,18-,20-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,18,16,17,23,24,5,6,19,20,22,10,21,7,8,9,11,25,26,28,27,34,32,35,29,30,31,33,36/E:(1,2)(3,4)(5,6)(7,8)(30,31)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s10;;s7s17;s8s18;s9;s11s16;s12s13s18;s14s15s21;s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;d11;s6;s10;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s27;s28;s34;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5,-6.866,0;3.366,-4.366,0;1.5,-2.866,0;.5,-7.866,0;-1,-2,0;5.366,-6.366,0;6.366,-5.366,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;1.5,-7.866,0;4.366,-5.366,0;2.5,-7.866,0;3.366,-5.366,0;2.5,-2.866,0;0,-2,0;5.366,-5.366,0;3.5,-2.866,0;3.5,-7.866,0;3.366,-6.366,0;2.5,-3.866,0;1,-2,0;1.634,-6.366,0;4.2321,-3.866,0;1,-3.7321,0;0,-8.7321,0;-1.5,-2.866,0;0,3.0104,0;0,-7,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.866,-6.366,0;5.866,-6.366,0;5.366,-6.866,0;6.366,-5.866,0;6.366,-4.866,0;6.866,-5.366,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;1.5,-8.366,0;1.5,-7.366,0;4.366,-5.866,0;4.366,-4.866,0;2.5,-8.366,0;2.866,-5.366,0;2.5,-2.366,0;0,-2.5,0;5.366,-4.866,0;3.5,-3.366,0;3.5,-8.366,0;3.5,-7.366,0;3.799,-6.616,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;4,-7.866,0;
Duplicates	ChEBI183168_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183168_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183168_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183168_s0_p7.sdf