CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9275_s0_p0 (4202)

Formula C₉H₉NO₆

MW 227.17

InChIKey GHFJNBYZGVNAOV-KZZMUEETNA-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 -210.7781

PM7_Total_Energy_ev -3184.4876

PM7_Electronic_Energy_ev -17254.61648

PM7_Dipole_Debye 2.40915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 234.25

PM7_COSMO_Volue_cubic_ang 247.05

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -5.89

PM7_Electronigativity_ev 5.89

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 4.040542744001863

OPENEYE_Name 5-[(2~{S})-2-amino-2-carboxy-ethyl]-6-oxo-pyran-2-carboxylic acid

SMILES c1cc(oc(=O)c1CC(C(=O)O)N)C(=O)O

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(oc1=O)C(=O)O

InChI 1/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:1,2,8,3,9,4,7,6,5,10,13,16,12,15,11,14/E:(11,12)(13,14)/F:1,2,8,3,9,4,7,6,5,10,16,13,15,12,11,14/rA:25cCCCCCCCCCNOOOOOOHHHHHHHHH/rB:s1;d1;d2;s3;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;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5956,-2.2371,0;0,2.0104,0;-2.5995,1.4976,0;1.0968,-1.3689,0;0,-.5,0;-1.3001,.2469,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-3.0333,1.7463,0;.8462,-1.8015,0;

Duplicates ChEBI9275_s0_p0;ChEBI181950_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p0.sdf

Formula	C₉H₉NO₆
MW	227.17
InChIKey	GHFJNBYZGVNAOV-KZZMUEETNA-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	-210.7781
PM7_Total_Energy_ev	-3184.4876
PM7_Electronic_Energy_ev	-17254.61648
PM7_Dipole_Debye	2.40915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	234.25
PM7_COSMO_Volue_cubic_ang	247.05
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-5.89
PM7_Electronigativity_ev	5.89
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	4.040542744001863
OPENEYE_Name	5-[(2~{S})-2-amino-2-carboxy-ethyl]-6-oxo-pyran-2-carboxylic acid
SMILES	c1cc(oc(=O)c1CC(C(=O)O)N)C(=O)O
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(oc1=O)C(=O)O
InChI	1/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:1,2,8,3,9,4,7,6,5,10,13,16,12,15,11,14/E:(11,12)(13,14)/F:1,2,8,3,9,4,7,6,5,10,16,13,15,12,11,14/rA:25cCCCCCCCCCNOOOOOOHHHHHHHHH/rB:s1;d1;d2;s3;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;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5956,-2.2371,0;0,2.0104,0;-2.5995,1.4976,0;1.0968,-1.3689,0;0,-.5,0;-1.3001,.2469,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-3.0333,1.7463,0;.8462,-1.8015,0;
Duplicates	ChEBI9275_s0_p0;ChEBI181950_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p0.sdf