CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180589_s0_p7 (96390)

Formula C₁₆H₂₈N₈O₈

MW 460.45

InChIKey DBLPNHGKMDHWNZ-MNRSJNTCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -11.03

logP -2.3412

PSA 308.52

MR 108.51

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.86436

PM7_Total_Energy_ev -6196.724

PM7_Electronic_Energy_ev -58910.74704

PM7_Dipole_Debye 7.35505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 375.84

PM7_COSMO_Volue_cubic_ang 499.75

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.5367954545454547

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

SMILES C(=O)(CC(C(=O)[O-])NC(=O)C(CCC[NH+]=C(N)N)NC(=O)CNC(=O)C(CC(=O)[O-])[NH3+])N

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC[NH]=C(N)N)CNC(=O)[C@H](CC(=O)O)[NH3+]

InChI 1/C16H28N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9H,1-6,17H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)(H4,19,20,21)/f/h17,21-24H,18-20H2

InChI_3D 1S/C16H29N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9,21H,1-6,17,19-20H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)/p+1/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:11,12,13,10,8,9,14,15,16,1,2,5,3,4,6,7,21,18,19,20,17,22,23,24,25,26,29,31,27,28,30,32/E:(19,20)(27,28)(31,32)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5;;s11;s11;s3s10;s4s12;s6s8;d7s13;s1;s7;s7;s14;s3s9;s2s15;s4s16;d1;d2;d3;d4;d5;d6;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s17;s21;/rC:;-5.3301,-1.2321,0;-7.0622,.7679,0;-2.7321,-1.7321,0;-6.9282,3,0;-.134,-2.2321,0;-6.5981,-4.6962,0;-.5,-.866,0;-6.1962,-.7321,0;-7.4282,2.134,0;-4.5981,-2.9641,0;-4.0981,-2.0981,0;-5.0981,-3.8301,0;-7.9282,1.2679,0;-3.5981,-1.2321,0;-1,-1.7321,0;-5.5981,-4.6962,0;-.5,.866,0;-7.0981,-5.5622,0;-7.0981,-3.8301,0;-8.4282,.4019,0;-7.0622,-.2321,0;-4.4641,-.7321,0;-1.866,-1.2321,0;1,0,0;-5.3301,-2.2321,0;-6.1962,1.2679,0;-2.7321,-2.7321,0;-7.4282,3.866,0;-.134,-3.2321,0;-5.9282,3,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-5.9462,-.299,0;-6.4462,-1.1651,0;-7.8612,2.384,0;-6.9952,1.884,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;-4.5311,-1.8481,0;-3.6651,-2.3481,0;-4.6651,-4.0801,0;-5.5311,-3.5801,0;-8.3612,1.5179,0;-3.3481,-.799,0;-1.25,-2.1651,0;-.25,1.299,0;-1,.866,0;-6.8481,-5.9952,0;-7.5981,-5.5622,0;-7.5981,-3.8301,0;-6.8481,-3.3971,0;-8.8612,.6519,0;-7.9952,.1519,0;-7.4952,-.4821,0;-4.4641,-.2321,0;-1.866,-.7321,0;-5.3481,-5.1292,0;-8.6782,-.0311,0;

Duplicates ChEBI180589_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p7.sdf

Formula	C₁₆H₂₈N₈O₈
MW	460.45
InChIKey	DBLPNHGKMDHWNZ-MNRSJNTCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-11.03
logP	-2.3412
PSA	308.52
MR	108.51
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.86436
PM7_Total_Energy_ev	-6196.724
PM7_Electronic_Energy_ev	-58910.74704
PM7_Dipole_Debye	7.35505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	375.84
PM7_COSMO_Volue_cubic_ang	499.75
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.5367954545454547
OPENEYE_Name	(3~{S})-4-[[2-[[(1~{S})-1-[[(1~{S})-3-amino-1-carboxylato-3-oxo-propyl]carbamoyl]-4-(diaminomethyleneammonio)butyl]amino]-2-oxo-ethyl]amino]-3-azaniumyl-4-oxo-butanoate
SMILES	C(=O)(CC(C(=O)[O-])NC(=O)C(CCC[NH+]=C(N)N)NC(=O)CNC(=O)C(CC(=O)[O-])[NH3+])N
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC[NH]=C(N)N)CNC(=O)[C@H](CC(=O)O)[NH3+]
InChI	1/C16H28N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9H,1-6,17H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)(H4,19,20,21)/f/h17,21-24H,18-20H2
InChI_3D	1S/C16H29N8O8/c17-7(4-12(27)28)13(29)22-6-11(26)23-8(2-1-3-21-16(19)20)14(30)24-9(15(31)32)5-10(18)25/h7-9,21H,1-6,17,19-20H2,(H2,18,25)(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)/p+1/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:11,12,13,10,8,9,14,15,16,1,2,5,3,4,6,7,21,18,19,20,17,22,23,24,25,26,29,31,27,28,30,32/E:(19,20)(27,28)(31,32)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5;;s11;s11;s3s10;s4s12;s6s8;d7s13;s1;s7;s7;s14;s3s9;s2s15;s4s16;d1;d2;d3;d4;d5;d6;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s17;s21;/rC:;-5.3301,-1.2321,0;-7.0622,.7679,0;-2.7321,-1.7321,0;-6.9282,3,0;-.134,-2.2321,0;-6.5981,-4.6962,0;-.5,-.866,0;-6.1962,-.7321,0;-7.4282,2.134,0;-4.5981,-2.9641,0;-4.0981,-2.0981,0;-5.0981,-3.8301,0;-7.9282,1.2679,0;-3.5981,-1.2321,0;-1,-1.7321,0;-5.5981,-4.6962,0;-.5,.866,0;-7.0981,-5.5622,0;-7.0981,-3.8301,0;-8.4282,.4019,0;-7.0622,-.2321,0;-4.4641,-.7321,0;-1.866,-1.2321,0;1,0,0;-5.3301,-2.2321,0;-6.1962,1.2679,0;-2.7321,-2.7321,0;-7.4282,3.866,0;-.134,-3.2321,0;-5.9282,3,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-5.9462,-.299,0;-6.4462,-1.1651,0;-7.8612,2.384,0;-6.9952,1.884,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;-4.5311,-1.8481,0;-3.6651,-2.3481,0;-4.6651,-4.0801,0;-5.5311,-3.5801,0;-8.3612,1.5179,0;-3.3481,-.799,0;-1.25,-2.1651,0;-.25,1.299,0;-1,.866,0;-6.8481,-5.9952,0;-7.5981,-5.5622,0;-7.5981,-3.8301,0;-6.8481,-3.3971,0;-8.8612,.6519,0;-7.9952,.1519,0;-7.4952,-.4821,0;-4.4641,-.2321,0;-1.866,-.7321,0;-5.3481,-5.1292,0;-8.6782,-.0311,0;
Duplicates	ChEBI180589_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180589_s0_p7.sdf