CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192545_p0 (106102)

Formula C₇H₉NO₅

MW 187.15

InChIKey YASVRZWVUGJELU-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.87

logP -0.8018

PSA 109.85

MR 38.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.55466

PM7_Total_Energy_ev -2642.9853

PM7_Electronic_Energy_ev -13723.74164

PM7_Dipole_Debye 3.94421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.662

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 194.3

PM7_COSMO_Volue_cubic_ang 202.45

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 10.662

PM7_Energy_Gap_ev 10.764

PM7_Global_Hardness_ev 5.382

PM7_Global_Softness_ev 0.18580453363062058

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.3455

PM7_Electrophilicity_ev 2.5899665551839464

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

SMILES C(=O)(C1C2C1OCC2(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CO2)(N)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)/f/h9,11H

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)/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:3,4,5,6,1,2,7,8,12,9,13,10,11/rA:22cCCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s4;s4s5;s2s3s5;s7;d1;d2;s3s6;s1;s2;s3;s3;s4;s5;s6;s8;s8;s12;s13;/rC:3.0478,.7659,0;-.9276,1.6841,0;;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.5879,.809,0;1.2997,2.4077,0;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;1.7423,.9568,0;1.7422,-.9568,0;1.0059,2.8122,0;1.797,2.4599,0;3.0273,2.0886,0;-2.2266,1.4342,0;

Duplicates ChEBI192545_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p0.sdf

Formula	C₇H₉NO₅
MW	187.15
InChIKey	YASVRZWVUGJELU-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.87
logP	-0.8018
PSA	109.85
MR	38.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.55466
PM7_Total_Energy_ev	-2642.9853
PM7_Electronic_Energy_ev	-13723.74164
PM7_Dipole_Debye	3.94421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.662
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	194.3
PM7_COSMO_Volue_cubic_ang	202.45
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	10.662
PM7_Energy_Gap_ev	10.764
PM7_Global_Hardness_ev	5.382
PM7_Global_Softness_ev	0.18580453363062058
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.3455
PM7_Electrophilicity_ev	2.5899665551839464
OPENEYE_Name	(1~{R},4~{R},5~{S},6~{R})-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
SMILES	C(=O)(C1C2C1OCC2(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CO2)(N)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)/f/h9,11H
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)/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:3,4,5,6,1,2,7,8,12,9,13,10,11/rA:22cCCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s4;s4s5;s2s3s5;s7;d1;d2;s3s6;s1;s2;s3;s3;s4;s5;s6;s8;s8;s12;s13;/rC:3.0478,.7659,0;-.9276,1.6841,0;;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.5879,.809,0;1.2997,2.4077,0;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;1.7423,.9568,0;1.7422,-.9568,0;1.0059,2.8122,0;1.797,2.4599,0;3.0273,2.0886,0;-2.2266,1.4342,0;
Duplicates	ChEBI192545_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192545_p0.sdf