CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9274_s0_p0 (4200)

Formula C₉H₉NO₆

MW 227.17

InChIKey KQZBVNZAEQASKU-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.7

logP -0.0073

PSA 130.83

MR 50.9965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.98527

PM7_Total_Energy_ev -3184.52371

PM7_Electronic_Energy_ev -17466.81697

PM7_Dipole_Debye 2.66656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev -1.703

PM7_COSMO_Area_square_ang 232.79

PM7_COSMO_Volue_cubic_ang 247.25

PM7_Electron_Affinity_ev 1.703

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -6.0485

PM7_Electronigativity_ev 6.0485

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 4.209452565872742

OPENEYE_Name 4-[(2~{S})-2-amino-2-carboxy-ethyl]-6-oxo-pyran-2-carboxylic acid

SMILES c1c(cc(oc1=O)C(=O)O)CC(C(=O)O)N

Canonical_SMILES O=c1cc(C[C@@H](C(=O)O)N)cc(o1)C(=O)O

InChI 1/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/t5-/m0/s1

AuxInfo 1/1/N:8,2,1,3,9,4,5,7,6,10,11,13,16,12,15,14/E:(12,13)(14,15)/F:8,2,1,3,9,4,5,7,6,10,11,16,13,15,12,14/rA:25cCCCCCCCCCNOOOOOOHHHHHHHHH/rB:;d1s2;d2;s1;s4;;s3;s7s8;s9;d5;d6;d7;s4s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;-1.735,2.0001,0;2.5995,1.4976,0;1.5,-2.866,0;0,2.0104,0;1.7379,3.0001,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2.1717,3.2489,0;2,-1.134,0;

Duplicates ChEBI9274_s0_p0;ChEBI177665_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p0.sdf

Formula	C₉H₉NO₆
MW	227.17
InChIKey	KQZBVNZAEQASKU-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.7
logP	-0.0073
PSA	130.83
MR	50.9965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.98527
PM7_Total_Energy_ev	-3184.52371
PM7_Electronic_Energy_ev	-17466.81697
PM7_Dipole_Debye	2.66656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	-1.703
PM7_COSMO_Area_square_ang	232.79
PM7_COSMO_Volue_cubic_ang	247.25
PM7_Electron_Affinity_ev	1.703
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-6.0485
PM7_Electronigativity_ev	6.0485
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	4.209452565872742
OPENEYE_Name	4-[(2~{S})-2-amino-2-carboxy-ethyl]-6-oxo-pyran-2-carboxylic acid
SMILES	c1c(cc(oc1=O)C(=O)O)CC(C(=O)O)N
Canonical_SMILES	O=c1cc(C[C@@H](C(=O)O)N)cc(o1)C(=O)O
InChI	1/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/t5-/m0/s1
AuxInfo	1/1/N:8,2,1,3,9,4,5,7,6,10,11,13,16,12,15,14/E:(12,13)(14,15)/F:8,2,1,3,9,4,5,7,6,10,11,16,13,15,12,14/rA:25cCCCCCCCCCNOOOOOOHHHHHHHHH/rB:;d1s2;d2;s1;s4;;s3;s7s8;s9;d5;d6;d7;s4s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;-1.735,2.0001,0;2.5995,1.4976,0;1.5,-2.866,0;0,2.0104,0;1.7379,3.0001,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2.1717,3.2489,0;2,-1.134,0;
Duplicates	ChEBI9274_s0_p0;ChEBI177665_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p0.sdf