CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195577_p0 (108613)

Formula C₆H₉N₃O₅

MW 203.15

InChIKey IPWDRBKGZXGXRV-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -0.2569

PSA 124.95

MR 44.2268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.68383

PM7_Total_Energy_ev -2890.49732

PM7_Electronic_Energy_ev -16043.05118

PM7_Dipole_Debye 4.07933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -2.255

PM7_COSMO_Area_square_ang 199.04

PM7_COSMO_Volue_cubic_ang 213.66

PM7_Electron_Affinity_ev 2.255

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -6.302

PM7_Electronigativity_ev 6.302

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 4.906746231776625

OPENEYE_Name (5~{R})-5-amino-4,8-dioxo-1,3,2-dioxazocane-2-carboxamide

SMILES C1(=O)CCC(C(=O)ON(O1)C(=O)N)N

Canonical_SMILES O=C1CC[C@@H](N)C(=O)ON(O1)C(=O)N

InChI 1/C6H9N3O5/c7-3-1-2-4(10)13-9(6(8)12)14-5(3)11/h3H,1-2,7H2,(H2,8,12)/f/h8H2

InChI_3D 1S/C6H9N3O5/c7-3-1-2-4(10)13-9(6(8)12)14-5(3)11/h3H,1-2,7H2,(H2,8,12)/t3-/m1/s1

AuxInfo 1/1/N:5,4,6,1,2,3,9,8,7,10,11,12,13,14/F:m/rA:23cCCCCCCNNNOOOOOHHHHHHHHH/rB:;;s1;s4;s2s5;s3;s3;s6;d1;d2;d3;s1s7;s2s7;s4;s4;s5;s5;s6;s8;s8;s9;s9;/rC:-1.005,0,0;-.0101,-2.4262,0;-2.6506,-2.096,0;;.7108,-.7106,0;.7005,-1.7105,0;-1.7258,-1.7156,0;-2.7836,-3.0871,0;2.3934,-1.2672,0;-1.386,.9246,0;.3742,-3.3494,0;-3.4425,-1.4853,0;-1.7208,-.7106,0;-1.0151,-2.4262,0;-.1294,.483,0;.433,.25,0;.9622,-.2784,0;1.1929,-.8433,0;.95,-2.1438,0;-2.3876,-3.3925,0;-3.246,-3.2773,0;2.5256,-.7849,0;2.745,-1.6227,0;

Duplicates ChEBI195577_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p0.sdf

Formula	C₆H₉N₃O₅
MW	203.15
InChIKey	IPWDRBKGZXGXRV-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-0.2569
PSA	124.95
MR	44.2268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.68383
PM7_Total_Energy_ev	-2890.49732
PM7_Electronic_Energy_ev	-16043.05118
PM7_Dipole_Debye	4.07933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-2.255
PM7_COSMO_Area_square_ang	199.04
PM7_COSMO_Volue_cubic_ang	213.66
PM7_Electron_Affinity_ev	2.255
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-6.302
PM7_Electronigativity_ev	6.302
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	4.906746231776625
OPENEYE_Name	(5~{R})-5-amino-4,8-dioxo-1,3,2-dioxazocane-2-carboxamide
SMILES	C1(=O)CCC(C(=O)ON(O1)C(=O)N)N
Canonical_SMILES	O=C1CC[C@@H](N)C(=O)ON(O1)C(=O)N
InChI	1/C6H9N3O5/c7-3-1-2-4(10)13-9(6(8)12)14-5(3)11/h3H,1-2,7H2,(H2,8,12)/f/h8H2
InChI_3D	1S/C6H9N3O5/c7-3-1-2-4(10)13-9(6(8)12)14-5(3)11/h3H,1-2,7H2,(H2,8,12)/t3-/m1/s1
AuxInfo	1/1/N:5,4,6,1,2,3,9,8,7,10,11,12,13,14/F:m/rA:23cCCCCCCNNNOOOOOHHHHHHHHH/rB:;;s1;s4;s2s5;s3;s3;s6;d1;d2;d3;s1s7;s2s7;s4;s4;s5;s5;s6;s8;s8;s9;s9;/rC:-1.005,0,0;-.0101,-2.4262,0;-2.6506,-2.096,0;;.7108,-.7106,0;.7005,-1.7105,0;-1.7258,-1.7156,0;-2.7836,-3.0871,0;2.3934,-1.2672,0;-1.386,.9246,0;.3742,-3.3494,0;-3.4425,-1.4853,0;-1.7208,-.7106,0;-1.0151,-2.4262,0;-.1294,.483,0;.433,.25,0;.9622,-.2784,0;1.1929,-.8433,0;.95,-2.1438,0;-2.3876,-3.3925,0;-3.246,-3.2773,0;2.5256,-.7849,0;2.745,-1.6227,0;
Duplicates	ChEBI195577_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p0.sdf