CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17530_p7 (6444)

Formula C₁₀H₁₂NO₅

MW 226.21

InChIKey MIEILDYWGANZNH-BURKTQGLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP -1.3705

PSA 122.47

MR 55.5325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.13776

PM7_Total_Energy_ev -3053.56681

PM7_Electronic_Energy_ev -18469.02066

PM7_Dipole_Debye 11.46337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.003

PM7_LUMO_Energy_ev 3.001

PM7_COSMO_Area_square_ang 222.9

PM7_COSMO_Volue_cubic_ang 251.57

PM7_Electron_Affinity_ev -3.001

PM7_Ionization_Energy_ev 5.003

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -1.001

PM7_Electronigativity_ev 1.001

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 0.1251875312343828

OPENEYE_Name 1-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-4-hydroxy-cyclohexa-2,5-diene-1-carboxylate

SMILES C1=CC(C=CC1O)(C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](C[C@@]1(C=C[C@@H](C=C1)O)C(=O)O)[NH3+]

InChI 1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/fC10H12NO5/h11H/q-1

InChI_3D 1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p+1/t6-,7-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,7,10,6,5,8,11,16,13,15,12,14/E:(1,2)(3,4)(13,14)(15,16)/F:m/E:m/rA:28cCCCCCCCCCCN+OOO-O-OHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3s4s5;s8;s6s9;s10;d5;d6;s5;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s11;s11;s16;s11;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;2.34,2.6473,0;4.2667,-.4621,0;;1.735,1.0052,0;3.4578,.6979,0;4.4423,.5223,0;5.4267,.3468,0;3.3255,2.8171,0;3.3263,-.8023,0;1.7002,3.4159,0;5.0315,-1.1064,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.5456,1.1902,0;3.37,.2057,0;4.5301,1.0146,0;5.5145,.839,0;5.3389,-.1455,0;-.8324,-1.0281,0;5.919,.259,0;

Duplicates ChEBI17530_p7;ChEBI21239_s0_p7;ChEBI58180

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p7.sdf

Formula	C₁₀H₁₂NO₅
MW	226.21
InChIKey	MIEILDYWGANZNH-BURKTQGLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	-1.3705
PSA	122.47
MR	55.5325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.13776
PM7_Total_Energy_ev	-3053.56681
PM7_Electronic_Energy_ev	-18469.02066
PM7_Dipole_Debye	11.46337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.003
PM7_LUMO_Energy_ev	3.001
PM7_COSMO_Area_square_ang	222.9
PM7_COSMO_Volue_cubic_ang	251.57
PM7_Electron_Affinity_ev	-3.001
PM7_Ionization_Energy_ev	5.003
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-1.001
PM7_Electronigativity_ev	1.001
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	0.1251875312343828
OPENEYE_Name	1-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-4-hydroxy-cyclohexa-2,5-diene-1-carboxylate
SMILES	C1=CC(C=CC1O)(C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](C[C@@]1(C=C[C@@H](C=C1)O)C(=O)O)[NH3+]
InChI	1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/fC10H12NO5/h11H/q-1
InChI_3D	1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p+1/t6-,7-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,7,10,6,5,8,11,16,13,15,12,14/E:(1,2)(3,4)(13,14)(15,16)/F:m/E:m/rA:28cCCCCCCCCCCN+OOO-O-OHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3s4s5;s8;s6s9;s10;d5;d6;s5;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s11;s11;s16;s11;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;2.34,2.6473,0;4.2667,-.4621,0;;1.735,1.0052,0;3.4578,.6979,0;4.4423,.5223,0;5.4267,.3468,0;3.3255,2.8171,0;3.3263,-.8023,0;1.7002,3.4159,0;5.0315,-1.1064,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.5456,1.1902,0;3.37,.2057,0;4.5301,1.0146,0;5.5145,.839,0;5.3389,-.1455,0;-.8324,-1.0281,0;5.919,.259,0;
Duplicates	ChEBI17530_p7;ChEBI21239_s0_p7;ChEBI58180
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p7.sdf