CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193353_s0_p0 (106702)

Formula C₁₀H₁₉N₃O₄

MW 245.28

InChIKey RNVIUPLZMWAIQD-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.97

logP 0.5961

PSA 135.51

MR 60.5723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.95418

PM7_Total_Energy_ev -3225.89586

PM7_Electronic_Energy_ev -19969.98392

PM7_Dipole_Debye 4.50168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 285.64

PM7_COSMO_Volue_cubic_ang 305.5

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.995

PM7_Global_Hardness_ev 4.9975

PM7_Global_Softness_ev 0.2001000500250125

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.249375

PM7_Electrophilicity_ev 2.420374412206103

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

SMILES C(=O)(CCC(C(=O)O)N)NC(=O)C(C(C)C)N

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

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)/f/h13,16H

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)/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:4,5,7,6,10,9,1,8,2,3,12,11,13,14,15,17,16/E:(1,2)/rA:36cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-1.5,.866,0;-.634,-3.0981,0;-3.366,2.0981,0;-3.7321,.7321,0;-.5,-.866,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-1.134,2.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-2.933,2.3481,0;-3.616,2.5311,0;-3.799,1.8481,0;-3.9821,1.1651,0;-3.4821,.299,0;-4.1651,.4821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-2.616,.799,0;-.701,1.9821,0;-1.134,2.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;

Duplicates ChEBI193353_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p0.sdf

Formula	C₁₀H₁₉N₃O₄
MW	245.28
InChIKey	RNVIUPLZMWAIQD-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.97
logP	0.5961
PSA	135.51
MR	60.5723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.95418
PM7_Total_Energy_ev	-3225.89586
PM7_Electronic_Energy_ev	-19969.98392
PM7_Dipole_Debye	4.50168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	285.64
PM7_COSMO_Volue_cubic_ang	305.5
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.995
PM7_Global_Hardness_ev	4.9975
PM7_Global_Softness_ev	0.2001000500250125
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.249375
PM7_Electrophilicity_ev	2.420374412206103
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(=O)C(C(C)C)N
Canonical_SMILES	O=C(NC(=O)[C@H](C(C)C)N)CC[C@H](C(=O)O)N
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)/f/h13,16H
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)/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:4,5,7,6,10,9,1,8,2,3,12,11,13,14,15,17,16/E:(1,2)/rA:36cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-1.5,.866,0;-.634,-3.0981,0;-3.366,2.0981,0;-3.7321,.7321,0;-.5,-.866,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-1.134,2.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-2.933,2.3481,0;-3.616,2.5311,0;-3.799,1.8481,0;-3.9821,1.1651,0;-3.4821,.299,0;-4.1651,.4821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-2.616,.799,0;-.701,1.9821,0;-1.134,2.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;
Duplicates	ChEBI193353_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193353_s0_p0.sdf