CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181411_s0_p7 (96968)

Formula C₇H₁₁N₃O₅

MW 217.18

InChIKey LQRXQGMIBGPNBY-AAUOMKMSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.7

logP -2.8584

PSA 149.66

MR 46.38

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.88392

PM7_Total_Energy_ev -3041.83742

PM7_Electronic_Energy_ev -17208.98357

PM7_Dipole_Debye 13.44902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 219.54

PM7_COSMO_Volue_cubic_ang 235.53

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.8243472280116717

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{S},3~{S})-3-carbamoyloxirane-2-carbonyl]amino]propanoate

SMILES C(=O)(C1C(O1)C(=O)NCC(C(=O)[O-])[NH3+])N

Canonical_SMILES [NH3+][C@H](C(=O)O)CNC(=O)[C@H]1O[C@@H]1C(=O)N

InChI 1/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/f/h8,10H,9H2

InChI_3D 1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p+1/t2-,3-,4-/m0/s1

AuxInfo 1/1/N:6,7,4,5,1,2,3,9,8,10,11,12,13,15,14/E:(13,14)/F:m/E:m/rA:26cCCCCCCCNN+NOOOOO-HHHHHHHHHHH/rB:;;s1;s2s4;;s3s6;s1;s7;s2s6;d1;d2;d3;s4s5;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s9;/rC:-.1733,-.9849,0;1.9399,.3413,0;4.2441,1.3206,0;;1,0,0;3.6455,.0393,0;4.5854,.3807,0;-1.1129,-1.3272,0;5.5253,.722,0;2.7055,-.302,0;.593,-1.6274,0;2.1143,1.326,0;3.2594,1.495,0;.5,.8682,0;4.8874,2.0862,0;-.47,.1707,0;1.0866,-.4924,0;3.4748,.5093,0;3.8161,-.4306,0;4.7561,-.0893,0;-1.496,-1.006,0;-1.1995,-1.8197,0;5.696,.252,0;5.3547,1.192,0;2.6183,-.7943,0;5.9953,.8927,0;

Duplicates ChEBI181411_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p7.sdf

Formula	C₇H₁₁N₃O₅
MW	217.18
InChIKey	LQRXQGMIBGPNBY-AAUOMKMSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.7
logP	-2.8584
PSA	149.66
MR	46.38
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.88392
PM7_Total_Energy_ev	-3041.83742
PM7_Electronic_Energy_ev	-17208.98357
PM7_Dipole_Debye	13.44902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	219.54
PM7_COSMO_Volue_cubic_ang	235.53
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.8243472280116717
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{S},3~{S})-3-carbamoyloxirane-2-carbonyl]amino]propanoate
SMILES	C(=O)(C1C(O1)C(=O)NCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	[NH3+][C@H](C(=O)O)CNC(=O)[C@H]1O[C@@H]1C(=O)N
InChI	1/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/f/h8,10H,9H2
InChI_3D	1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p+1/t2-,3-,4-/m0/s1
AuxInfo	1/1/N:6,7,4,5,1,2,3,9,8,10,11,12,13,15,14/E:(13,14)/F:m/E:m/rA:26cCCCCCCCNN+NOOOOO-HHHHHHHHHHH/rB:;;s1;s2s4;;s3s6;s1;s7;s2s6;d1;d2;d3;s4s5;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s9;/rC:-.1733,-.9849,0;1.9399,.3413,0;4.2441,1.3206,0;;1,0,0;3.6455,.0393,0;4.5854,.3807,0;-1.1129,-1.3272,0;5.5253,.722,0;2.7055,-.302,0;.593,-1.6274,0;2.1143,1.326,0;3.2594,1.495,0;.5,.8682,0;4.8874,2.0862,0;-.47,.1707,0;1.0866,-.4924,0;3.4748,.5093,0;3.8161,-.4306,0;4.7561,-.0893,0;-1.496,-1.006,0;-1.1995,-1.8197,0;5.696,.252,0;5.3547,1.192,0;2.6183,-.7943,0;5.9953,.8927,0;
Duplicates	ChEBI181411_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p7.sdf