CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179447_s0_p0 (95442)

Formula C₈H₁₅N₃O₅

MW 233.22

InChIKey XSBSFWZOXUFADP-KNVRETAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.44

logP -1.0676

PSA 155.74

MR 52.1201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.59829

PM7_Total_Energy_ev -3221.13763

PM7_Electronic_Energy_ev -18681.31935

PM7_Dipole_Debye 5.27794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 259.33

PM7_COSMO_Volue_cubic_ang 272.13

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 10.129

PM7_Global_Hardness_ev 5.0645

PM7_Global_Softness_ev 0.19745285813012142

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.266125

PM7_Electrophilicity_ev 2.4983641277519992

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

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

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

InChI 1/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/f/h11,15H

InChI_3D 1S/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/t4-,5+/m1/s1

AuxInfo 1/1/N:5,4,6,8,7,1,2,3,10,9,11,16,12,13,14,15/E:(15,16)/F:5,4,6,8,7,1,2,3,10,9,11,16,12,13,15,14/rA:31cCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s3s5;s7;s8;s1s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;/rC:;-1.5,.866,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,2.5981,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-3,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,2.3481,0;-2.067,2.8481,0;-1.567,1.9821,0;-1.933,-2.3481,0;-3.299,1.4821,0;-2.866,.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;-3.5,3.4641,0;

Duplicates ChEBI179447_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p0.sdf

Formula	C₈H₁₅N₃O₅
MW	233.22
InChIKey	XSBSFWZOXUFADP-KNVRETAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.44
logP	-1.0676
PSA	155.74
MR	52.1201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.59829
PM7_Total_Energy_ev	-3221.13763
PM7_Electronic_Energy_ev	-18681.31935
PM7_Dipole_Debye	5.27794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	259.33
PM7_COSMO_Volue_cubic_ang	272.13
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	10.129
PM7_Global_Hardness_ev	5.0645
PM7_Global_Softness_ev	0.19745285813012142
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.266125
PM7_Electrophilicity_ev	2.4983641277519992
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(=O)C(CO)N
Canonical_SMILES	OC[C@@H](C(=O)NC(=O)CC[C@H](C(=O)O)N)N
InChI	1/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/f/h11,15H
InChI_3D	1S/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/t4-,5+/m1/s1
AuxInfo	1/1/N:5,4,6,8,7,1,2,3,10,9,11,16,12,13,14,15/E:(15,16)/F:5,4,6,8,7,1,2,3,10,9,11,16,12,13,15,14/rA:31cCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s3s5;s7;s8;s1s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s15;s16;/rC:;-1.5,.866,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,2.5981,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-3,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,2.3481,0;-2.067,2.8481,0;-1.567,1.9821,0;-1.933,-2.3481,0;-3.299,1.4821,0;-2.866,.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;-3.5,3.4641,0;
Duplicates	ChEBI179447_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p0.sdf