CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190274_s0_p0 (104368)

Formula C₁₂H₂₀N₄O₆

MW 316.31

InChIKey HCGFOSJNUODEOH-YCUOZLSPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.01

logP -0.9096

PSA 177.14

MR 72.159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.27954

PM7_Total_Energy_ev -4260.60543

PM7_Electronic_Energy_ev -31589.0743

PM7_Dipole_Debye 3.38129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 306.78

PM7_COSMO_Volue_cubic_ang 380.16

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 10.175

PM7_Global_Hardness_ev 5.0875

PM7_Global_Softness_ev 0.19656019656019655

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.271875

PM7_Electrophilicity_ev 2.454546068796069

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-[[(2~{S},3~{S})-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methyl-butanoic acid

SMILES C(=O)(C1C(O1)C(=O)NCC(C(=O)NC(C(=O)O)C(C)C)N)N

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

InChI 1/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/f/h15-16,20H,14H2

InChI_3D 1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7-,8-/m0/s1

AuxInfo 1/1/N:7,8,9,12,10,11,5,6,1,3,2,4,14,13,15,16,17,19,18,20,22,21/E:(1,2)(20,21)/F:7,8,9,12,10,11,5,6,1,3,2,4,14,13,15,16,17,19,18,22,20,21/E:(1,2)/rA:42cCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;s3s9;s4;s7s8s11;s1;s10;s2s9;s3s11;d1;d2;d3;d4;s5s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s22;/rC:-.1733,-.9849,0;1.9399,.3413,0;5.5253,.722,0;7.5722,-.5199,0;;1,0,0;7.8295,1.7013,0;6.5482,2.2999,0;3.6455,.0393,0;4.5854,.3807,0;7.2309,.42,0;6.8895,1.36,0;-1.1129,-1.3272,0;4.2441,1.3206,0;2.7055,-.302,0;6.2909,.0787,0;.593,-1.6274,0;2.1143,1.326,0;5.6997,1.7067,0;6.9289,-1.2855,0;.5,.8682,0;8.5569,-.6943,0;-.47,.1707,0;1.0866,-.4924,0;8.0001,1.2313,0;7.6588,2.1713,0;8.2994,1.872,0;7.0181,2.4706,0;6.3775,2.7699,0;6.0782,2.1292,0;3.4748,.5093,0;3.8161,-.4306,0;4.7561,-.0893,0;7.7008,.5907,0;6.4195,1.1893,0;-1.496,-1.006,0;-1.1995,-1.8197,0;4.5657,1.7034,0;3.7517,1.4078,0;2.6183,-.7943,0;6.2037,-.4137,0;8.7276,-1.1643,0;

Duplicates ChEBI190274_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p0.sdf

Formula	C₁₂H₂₀N₄O₆
MW	316.31
InChIKey	HCGFOSJNUODEOH-YCUOZLSPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.01
logP	-0.9096
PSA	177.14
MR	72.159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.27954
PM7_Total_Energy_ev	-4260.60543
PM7_Electronic_Energy_ev	-31589.0743
PM7_Dipole_Debye	3.38129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	306.78
PM7_COSMO_Volue_cubic_ang	380.16
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	10.175
PM7_Global_Hardness_ev	5.0875
PM7_Global_Softness_ev	0.19656019656019655
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.271875
PM7_Electrophilicity_ev	2.454546068796069
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-[[(2~{S},3~{S})-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C1C(O1)C(=O)NCC(C(=O)NC(C(=O)O)C(C)C)N)N
Canonical_SMILES	N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CNC(=O)[C@H]1O[C@@H]1C(=O)N
InChI	1/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/f/h15-16,20H,14H2
InChI_3D	1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7-,8-/m0/s1
AuxInfo	1/1/N:7,8,9,12,10,11,5,6,1,3,2,4,14,13,15,16,17,19,18,20,22,21/E:(1,2)(20,21)/F:7,8,9,12,10,11,5,6,1,3,2,4,14,13,15,16,17,19,18,22,20,21/E:(1,2)/rA:42cCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;s3s9;s4;s7s8s11;s1;s10;s2s9;s3s11;d1;d2;d3;d4;s5s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s22;/rC:-.1733,-.9849,0;1.9399,.3413,0;5.5253,.722,0;7.5722,-.5199,0;;1,0,0;7.8295,1.7013,0;6.5482,2.2999,0;3.6455,.0393,0;4.5854,.3807,0;7.2309,.42,0;6.8895,1.36,0;-1.1129,-1.3272,0;4.2441,1.3206,0;2.7055,-.302,0;6.2909,.0787,0;.593,-1.6274,0;2.1143,1.326,0;5.6997,1.7067,0;6.9289,-1.2855,0;.5,.8682,0;8.5569,-.6943,0;-.47,.1707,0;1.0866,-.4924,0;8.0001,1.2313,0;7.6588,2.1713,0;8.2994,1.872,0;7.0181,2.4706,0;6.3775,2.7699,0;6.0782,2.1292,0;3.4748,.5093,0;3.8161,-.4306,0;4.7561,-.0893,0;7.7008,.5907,0;6.4195,1.1893,0;-1.496,-1.006,0;-1.1995,-1.8197,0;4.5657,1.7034,0;3.7517,1.4078,0;2.6183,-.7943,0;6.2037,-.4137,0;8.7276,-1.1643,0;
Duplicates	ChEBI190274_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p0.sdf