CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190274_s0_p7 (104369)

Formula C₁₂H₂₀N₄O₆

MW 316.31

InChIKey HCGFOSJNUODEOH-KNKLGGDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

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 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.3

logP -2.3267

PSA 178.76

MR 73.4167

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.01494

PM7_Total_Energy_ev -4259.41268

PM7_Electronic_Energy_ev -31631.80153

PM7_Dipole_Debye 19.80626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 306.98

PM7_COSMO_Volue_cubic_ang 370.81

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.5835125778008297

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

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

Canonical_SMILES [NH3+][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/h13,15-16H,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)/p+1/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:m/E:m/rA:42cCCCCCCCCCCCCNN+NNOOOOOO-HHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.1733,-.9849,0;1.9399,.3413,0;4.3355,1.0688,0;6.6015,.2958,0;;1,0,0;5.0629,-1.3268,0;6.3442,-1.9254,0;3.0542,1.6674,0;3.9942,2.0087,0;5.6615,-.0455,0;6.0029,-.9855,0;-1.1129,-1.3272,0;4.9341,2.35,0;2.1143,1.326,0;5.3202,.8944,0;.593,-1.6274,0;2.7055,-.302,0;3.6922,.3032,0;7.3671,-.3475,0;.5,.8682,0;6.7758,1.2805,0;-.47,.1707,0;1.0866,-.4924,0;4.8923,-.8568,0;5.2336,-1.7968,0;4.593,-1.4975,0;5.8743,-2.0961,0;6.8142,-1.7547,0;6.5149,-2.3954,0;2.8836,2.1373,0;3.2249,1.1974,0;3.8235,2.4787,0;5.1916,-.2162,0;6.4729,-.8148,0;-1.496,-1.006,0;-1.1995,-1.8197,0;4.7635,2.82,0;5.1048,1.8801,0;1.7315,1.6477,0;5.6419,1.2772,0;5.4041,2.5207,0;

Duplicates ChEBI190274_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p7.sdf

Formula	C₁₂H₂₀N₄O₆
MW	316.31
InChIKey	HCGFOSJNUODEOH-KNKLGGDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
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	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.3
logP	-2.3267
PSA	178.76
MR	73.4167
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.01494
PM7_Total_Energy_ev	-4259.41268
PM7_Electronic_Energy_ev	-31631.80153
PM7_Dipole_Debye	19.80626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	306.98
PM7_COSMO_Volue_cubic_ang	370.81
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.5835125778008297
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-[[(2~{S},3~{S})-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methyl-butanoate
SMILES	C(=O)(C1C(O1)C(=O)NCC(C(=O)NC(C(=O)[O-])C(C)C)[NH3+])N
Canonical_SMILES	[NH3+][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/h13,15-16H,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)/p+1/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:m/E:m/rA:42cCCCCCCCCCCCCNN+NNOOOOOO-HHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.1733,-.9849,0;1.9399,.3413,0;4.3355,1.0688,0;6.6015,.2958,0;;1,0,0;5.0629,-1.3268,0;6.3442,-1.9254,0;3.0542,1.6674,0;3.9942,2.0087,0;5.6615,-.0455,0;6.0029,-.9855,0;-1.1129,-1.3272,0;4.9341,2.35,0;2.1143,1.326,0;5.3202,.8944,0;.593,-1.6274,0;2.7055,-.302,0;3.6922,.3032,0;7.3671,-.3475,0;.5,.8682,0;6.7758,1.2805,0;-.47,.1707,0;1.0866,-.4924,0;4.8923,-.8568,0;5.2336,-1.7968,0;4.593,-1.4975,0;5.8743,-2.0961,0;6.8142,-1.7547,0;6.5149,-2.3954,0;2.8836,2.1373,0;3.2249,1.1974,0;3.8235,2.4787,0;5.1916,-.2162,0;6.4729,-.8148,0;-1.496,-1.006,0;-1.1995,-1.8197,0;4.7635,2.82,0;5.1048,1.8801,0;1.7315,1.6477,0;5.6419,1.2772,0;5.4041,2.5207,0;
Duplicates	ChEBI190274_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190274_s0_p7.sdf