CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189225_p7 (103472)

Formula C₄H₉N₃O₄

MW 163.13

InChIKey XAFCEWGVBTWSTN-MIRZEVRUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.24

logP -1.8483

PSA 126.3

MR 34.0008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.08062

PM7_Total_Energy_ev -2351.06119

PM7_Electronic_Energy_ev -11192.68991

PM7_Dipole_Debye 10.4118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 178.16

PM7_COSMO_Volue_cubic_ang 174.55

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.966881983480555

OPENEYE_Name (2~{S})-2-azaniumyl-3-(hydroxycarbamoylamino)propanoate

SMILES C(=O)(C(CNC(=O)NO)[NH3+])[O-]

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

InChI 1/C4H9N3O4/c5-2(3(8)9)1-6-4(10)7-11/h2,11H,1,5H2,(H,8,9)(H2,6,7,10)/f/h5-7H

InChI_3D 1S/C4H9N3O4/c5-2(3(8)9)1-6-4(10)7-11/h2,11H,1,5H2,(H,8,9)(H2,6,7,10)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,10,9,11/E:(8,9)/F:m/E:m/rA:20cCCCCN+NNOOO-OHHHHHHHHH/rB:;;s1s3;s4;s2s3;s2;d1;d2;s1;s7;s3;s3;s4;s5;s5;s6;s7;s11;s5;/rC:;1.2321,-2.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1.2321,-1.866,0;2.0981,-3.366,0;1,0,0;.366,-3.366,0;-.5,.866,0;2.0981,-4.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;2.5311,-3.116,0;2.5311,-4.616,0;-1.799,-.116,0;

Duplicates ChEBI189225_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189225_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189225_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189225_p7.sdf

Formula	C₄H₉N₃O₄
MW	163.13
InChIKey	XAFCEWGVBTWSTN-MIRZEVRUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.24
logP	-1.8483
PSA	126.3
MR	34.0008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.08062
PM7_Total_Energy_ev	-2351.06119
PM7_Electronic_Energy_ev	-11192.68991
PM7_Dipole_Debye	10.4118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	178.16
PM7_COSMO_Volue_cubic_ang	174.55
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.966881983480555
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(hydroxycarbamoylamino)propanoate
SMILES	C(=O)(C(CNC(=O)NO)[NH3+])[O-]
Canonical_SMILES	ONC(=O)NC[C@@H](C(=O)O)[NH3+]
InChI	1/C4H9N3O4/c5-2(3(8)9)1-6-4(10)7-11/h2,11H,1,5H2,(H,8,9)(H2,6,7,10)/f/h5-7H
InChI_3D	1S/C4H9N3O4/c5-2(3(8)9)1-6-4(10)7-11/h2,11H,1,5H2,(H,8,9)(H2,6,7,10)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,10,9,11/E:(8,9)/F:m/E:m/rA:20cCCCCN+NNOOO-OHHHHHHHHH/rB:;;s1s3;s4;s2s3;s2;d1;d2;s1;s7;s3;s3;s4;s5;s5;s6;s7;s11;s5;/rC:;1.2321,-2.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1.2321,-1.866,0;2.0981,-3.366,0;1,0,0;.366,-3.366,0;-.5,.866,0;2.0981,-4.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;2.5311,-3.116,0;2.5311,-4.616,0;-1.799,-.116,0;
Duplicates	ChEBI189225_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189225_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189225_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189225_p7.sdf