CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195577_p7 (108614)

Formula C₆H₁₀N₃O₅

MW 204.16

InChIKey IPWDRBKGZXGXRV-ZKTARXPVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -1.674

PSA 126.57

MR 45.4845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.13205

PM7_Total_Energy_ev -2896.73432

PM7_Electronic_Energy_ev -16352.77329

PM7_Dipole_Debye 14.64912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.776

PM7_LUMO_Energy_ev -5.695

PM7_COSMO_Area_square_ang 201.65

PM7_COSMO_Volue_cubic_ang 216.49

PM7_Electron_Affinity_ev 5.695

PM7_Ionization_Energy_ev 13.776

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -9.7355

PM7_Electronigativity_ev 9.7355

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 11.72874152332632

OPENEYE_Name [(5~{R})-2-carbamoyl-4,8-dioxo-1,3,2-dioxazocan-5-yl]ammonium

SMILES C1(=O)CCC(C(=O)ON(O1)C(=O)N)[NH3+]

Canonical_SMILES O=C1CC[C@@H]([NH3+])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)/p+1/fC6H10N3O5/h7H,8H2/q+1

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)/p+1/t3-/m1/s1

AuxInfo 1/1/N:5,4,6,1,2,3,9,8,7,10,11,12,13,14/F:m/rA:24cCCCCCCNNN+OOOOOHHHHHHHHHH/rB:;;s1;s4;s2s5;s3;s3;s6;d1;d2;d3;s1s7;s2s7;s4;s4;s5;s5;s6;s8;s8;s9;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;1.5739,-3.227,0;-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;1.1842,-1.5838,0;-2.3876,-3.3925,0;-3.246,-3.2773,0;2.0072,-2.9774,0;1.1406,-3.4765,0;1.8235,-3.6602,0;

Duplicates ChEBI195577_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p7.sdf

Formula	C₆H₁₀N₃O₅
MW	204.16
InChIKey	IPWDRBKGZXGXRV-ZKTARXPVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-1.674
PSA	126.57
MR	45.4845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.13205
PM7_Total_Energy_ev	-2896.73432
PM7_Electronic_Energy_ev	-16352.77329
PM7_Dipole_Debye	14.64912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.776
PM7_LUMO_Energy_ev	-5.695
PM7_COSMO_Area_square_ang	201.65
PM7_COSMO_Volue_cubic_ang	216.49
PM7_Electron_Affinity_ev	5.695
PM7_Ionization_Energy_ev	13.776
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-9.7355
PM7_Electronigativity_ev	9.7355
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	11.72874152332632
OPENEYE_Name	[(5~{R})-2-carbamoyl-4,8-dioxo-1,3,2-dioxazocan-5-yl]ammonium
SMILES	C1(=O)CCC(C(=O)ON(O1)C(=O)N)[NH3+]
Canonical_SMILES	O=C1CC[C@@H]([NH3+])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)/p+1/fC6H10N3O5/h7H,8H2/q+1
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)/p+1/t3-/m1/s1
AuxInfo	1/1/N:5,4,6,1,2,3,9,8,7,10,11,12,13,14/F:m/rA:24cCCCCCCNNN+OOOOOHHHHHHHHHH/rB:;;s1;s4;s2s5;s3;s3;s6;d1;d2;d3;s1s7;s2s7;s4;s4;s5;s5;s6;s8;s8;s9;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;1.5739,-3.227,0;-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;1.1842,-1.5838,0;-2.3876,-3.3925,0;-3.246,-3.2773,0;2.0072,-2.9774,0;1.1406,-3.4765,0;1.8235,-3.6602,0;
Duplicates	ChEBI195577_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195577_p7.sdf