CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193353_s0_p7 (106703)

Formula C₁₀H₂₀N₃O₄

MW 246.29

InChIKey RNVIUPLZMWAIQD-GOXRAZPJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.26

logP -2.2381

PSA 138.75

MR 63.0877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.58698

PM7_Total_Energy_ev -3232.48838

PM7_Electronic_Energy_ev -22058.47226

PM7_Dipole_Debye 8.01351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.148

PM7_LUMO_Energy_ev -3.113

PM7_COSMO_Area_square_ang 263.28

PM7_COSMO_Volue_cubic_ang 303.03

PM7_Electron_Affinity_ev 3.113

PM7_Ionization_Energy_ev 13.148

PM7_Energy_Gap_ev 10.035

PM7_Global_Hardness_ev 5.0175

PM7_Global_Softness_ev 0.19930244145490783

PM7_Chemical_Potential_ev -8.1305

PM7_Electronigativity_ev 8.1305

PM7_Back_Donation_Energy_ev -1.254375

PM7_Electrophilicity_ev 6.5874469606377675

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(C(C)C)[NH3+]

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

InChI 1/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)/p+1/fC10H20N3O4/h11-13H/q+1

InChI_3D 1S/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)/p+2/t6-,8+/m1/s1

AuxInfo 1/1/N:4,5,7,6,10,9,1,8,2,3,12,11,13,14,15,16,17/E:(1,2)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCN+N+NOOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3s7;s4s5s8;s8;s9;s1s2;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s11;s12;/rC:;-1.5,.866,0;-.634,-3.0981,0;-1.634,3.0981,0;-.2679,2.7321,0;-.5,-.866,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-1.134,2.2321,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-1.201,3.3481,0;-2.067,2.8481,0;-1.884,3.5311,0;-.5179,3.1651,0;-.0179,2.299,0;.1651,2.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-.884,1.799,0;-3.116,1.6651,0;-2.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3.299,.9821,0;-2.25,-3.8971,0;

Duplicates ChEBI193353_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p7.sdf

Formula	C₁₀H₂₀N₃O₄
MW	246.29
InChIKey	RNVIUPLZMWAIQD-GOXRAZPJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.26
logP	-2.2381
PSA	138.75
MR	63.0877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.58698
PM7_Total_Energy_ev	-3232.48838
PM7_Electronic_Energy_ev	-22058.47226
PM7_Dipole_Debye	8.01351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.148
PM7_LUMO_Energy_ev	-3.113
PM7_COSMO_Area_square_ang	263.28
PM7_COSMO_Volue_cubic_ang	303.03
PM7_Electron_Affinity_ev	3.113
PM7_Ionization_Energy_ev	13.148
PM7_Energy_Gap_ev	10.035
PM7_Global_Hardness_ev	5.0175
PM7_Global_Softness_ev	0.19930244145490783
PM7_Chemical_Potential_ev	-8.1305
PM7_Electronigativity_ev	8.1305
PM7_Back_Donation_Energy_ev	-1.254375
PM7_Electrophilicity_ev	6.5874469606377675
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(C(C)C)[NH3+]
Canonical_SMILES	O=C(NC(=O)[C@H](C(C)C)[NH3+])CC[C@H](C(=O)O)[NH3+]
InChI	1/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)/p+1/fC10H20N3O4/h11-13H/q+1
InChI_3D	1S/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)/p+2/t6-,8+/m1/s1
AuxInfo	1/1/N:4,5,7,6,10,9,1,8,2,3,12,11,13,14,15,16,17/E:(1,2)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCN+N+NOOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3s7;s4s5s8;s8;s9;s1s2;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s11;s12;/rC:;-1.5,.866,0;-.634,-3.0981,0;-1.634,3.0981,0;-.2679,2.7321,0;-.5,-.866,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-1.134,2.2321,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-1.201,3.3481,0;-2.067,2.8481,0;-1.884,3.5311,0;-.5179,3.1651,0;-.0179,2.299,0;.1651,2.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-.884,1.799,0;-3.116,1.6651,0;-2.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3.299,.9821,0;-2.25,-3.8971,0;
Duplicates	ChEBI193353_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p7.sdf