CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192545_p7 (106103)

Formula C₇H₈NO₅

MW 186.14

InChIKey YASVRZWVUGJELU-VLBXXRMXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.45

logP -2.2189

PSA 111.47

MR 40.1667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.99431

PM7_Total_Energy_ev -2630.57607

PM7_Electronic_Energy_ev -13553.02642

PM7_Dipole_Debye 11.97744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.398

PM7_LUMO_Energy_ev 3.36

PM7_COSMO_Area_square_ang 188.32

PM7_COSMO_Volue_cubic_ang 198.38

PM7_Electron_Affinity_ev -3.36

PM7_Ionization_Energy_ev 5.398

PM7_Energy_Gap_ev 8.758

PM7_Global_Hardness_ev 4.379

PM7_Global_Softness_ev 0.2283626398721169

PM7_Chemical_Potential_ev -1.019

PM7_Electronigativity_ev 1.019

PM7_Back_Donation_Energy_ev -1.09475

PM7_Electrophilicity_ev 0.1185614295501256

OPENEYE_Name (1~{R},4~{R},5~{S},6~{R})-4-azaniumyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylate

SMILES C(=O)(C1C2C1OCC2(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CO2)([NH3+])C(=O)O

InChI 1/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/p-1/fC7H8NO5/h8H/q-1

InChI_3D 1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/p+1/t2-,3-,4+,7+/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,12,10,13,11/E:(9,10)(11,12)/F:m/E:m/rA:21cCCCCCCCN+OOOO-O-HHHHHHHH/rB:;;s1;s4;s4s5;s2s3s5;s7;d1;d2;s3s6;s1;s2;s3;s3;s4;s5;s6;s8;s8;s8;/rC:3.0478,.7659,0;-.9276,1.6841,0;;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.5879,.809,0;.9947,1.7225,0;4.0326,.5922,0;-.9275,2.6841,0;.5879,-.809,0;2.7059,1.7056,0;-1.7936,1.1842,0;-.3716,-.3346,0;-.3716,.3346,0;2.7264,-.3832,0;1.1344,.2061,0;1.7422,-.9568,0;.5379,1.9259,0;1.4514,1.5191,0;1.1981,2.1793,0;

Duplicates ChEBI192545_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p7.sdf

Formula	C₇H₈NO₅
MW	186.14
InChIKey	YASVRZWVUGJELU-VLBXXRMXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.45
logP	-2.2189
PSA	111.47
MR	40.1667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.99431
PM7_Total_Energy_ev	-2630.57607
PM7_Electronic_Energy_ev	-13553.02642
PM7_Dipole_Debye	11.97744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.398
PM7_LUMO_Energy_ev	3.36
PM7_COSMO_Area_square_ang	188.32
PM7_COSMO_Volue_cubic_ang	198.38
PM7_Electron_Affinity_ev	-3.36
PM7_Ionization_Energy_ev	5.398
PM7_Energy_Gap_ev	8.758
PM7_Global_Hardness_ev	4.379
PM7_Global_Softness_ev	0.2283626398721169
PM7_Chemical_Potential_ev	-1.019
PM7_Electronigativity_ev	1.019
PM7_Back_Donation_Energy_ev	-1.09475
PM7_Electrophilicity_ev	0.1185614295501256
OPENEYE_Name	(1~{R},4~{R},5~{S},6~{R})-4-azaniumyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILES	C(=O)(C1C2C1OCC2(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CO2)([NH3+])C(=O)O
InChI	1/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/p-1/fC7H8NO5/h8H/q-1
InChI_3D	1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/p+1/t2-,3-,4+,7+/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,12,10,13,11/E:(9,10)(11,12)/F:m/E:m/rA:21cCCCCCCCN+OOOO-O-HHHHHHHH/rB:;;s1;s4;s4s5;s2s3s5;s7;d1;d2;s3s6;s1;s2;s3;s3;s4;s5;s6;s8;s8;s8;/rC:3.0478,.7659,0;-.9276,1.6841,0;;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.5879,.809,0;.9947,1.7225,0;4.0326,.5922,0;-.9275,2.6841,0;.5879,-.809,0;2.7059,1.7056,0;-1.7936,1.1842,0;-.3716,-.3346,0;-.3716,.3346,0;2.7264,-.3832,0;1.1344,.2061,0;1.7422,-.9568,0;.5379,1.9259,0;1.4514,1.5191,0;1.1981,2.1793,0;
Duplicates	ChEBI192545_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p7.sdf