CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182341_p7 (97505)

Formula C₁₁H₁₂NO₆

MW 254.22

InChIKey DYJIDGJHOLTGBO-NEFQUOQKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -0.6634

PSA 131.7

MR 62.2332

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.51553

PM7_Total_Energy_ev -3473.73227

PM7_Electronic_Energy_ev -21223.6973

PM7_Dipole_Debye 6.0803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.337

PM7_LUMO_Energy_ev 2.682

PM7_COSMO_Area_square_ang 252.54

PM7_COSMO_Volue_cubic_ang 273.68

PM7_Electron_Affinity_ev -2.682

PM7_Ionization_Energy_ev 6.337

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -1.8275

PM7_Electronigativity_ev 1.8275

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 0.37030227852311787

OPENEYE_Name 2-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-6-hydroxy-4-methoxy-benzoate

SMILES c1c(c(c(cc1OC)O)C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES COc1cc(C[C@@H](C(=O)O)[NH3+])c(c(c1)O)C(=O)O

InChI 1/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/p-1/fC11H12NO6/h12H/q-1

InChI_3D 1S/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/p+1/t7-/m0/s1

AuxInfo 1/1/N:9,1,10,2,4,5,11,6,3,8,7,12,15,14,17,13,16,18/E:(14,15)(16,17)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOOO-O-OHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;;s4;s8s10;s11;d7;d8;s6;s7;s8;s5s9;s1;s2;s9;s9;s9;s10;s10;s11;s12;s12;s15;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.4634,-1.0063,0;1.7313,-1.0038,0;-1.7328,-.0038,0;-2.5981,-.505,0;-2.0968,-1.3703,0;-1.7379,3.0001,0;-3.4619,-2.0063,0;0,3.0104,0;-2.5995,1.4976,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.5295,-1.6209,0;-1.6642,-1.1197,0;-.433,3.2604,0;-1.8462,-1.803,0;

Duplicates ChEBI182341_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p7.sdf

Formula	C₁₁H₁₂NO₆
MW	254.22
InChIKey	DYJIDGJHOLTGBO-NEFQUOQKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-0.6634
PSA	131.7
MR	62.2332
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.51553
PM7_Total_Energy_ev	-3473.73227
PM7_Electronic_Energy_ev	-21223.6973
PM7_Dipole_Debye	6.0803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.337
PM7_LUMO_Energy_ev	2.682
PM7_COSMO_Area_square_ang	252.54
PM7_COSMO_Volue_cubic_ang	273.68
PM7_Electron_Affinity_ev	-2.682
PM7_Ionization_Energy_ev	6.337
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-1.8275
PM7_Electronigativity_ev	1.8275
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	0.37030227852311787
OPENEYE_Name	2-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-6-hydroxy-4-methoxy-benzoate
SMILES	c1c(c(c(cc1OC)O)C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	COc1cc(C[C@@H](C(=O)O)[NH3+])c(c(c1)O)C(=O)O
InChI	1/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/p-1/fC11H12NO6/h12H/q-1
InChI_3D	1S/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/p+1/t7-/m0/s1
AuxInfo	1/1/N:9,1,10,2,4,5,11,6,3,8,7,12,15,14,17,13,16,18/E:(14,15)(16,17)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOOO-O-OHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;;s4;s8s10;s11;d7;d8;s6;s7;s8;s5s9;s1;s2;s9;s9;s9;s10;s10;s11;s12;s12;s15;s12;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.4634,-1.0063,0;1.7313,-1.0038,0;-1.7328,-.0038,0;-2.5981,-.505,0;-2.0968,-1.3703,0;-1.7379,3.0001,0;-3.4619,-2.0063,0;0,3.0104,0;-2.5995,1.4976,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.5295,-1.6209,0;-1.6642,-1.1197,0;-.433,3.2604,0;-1.8462,-1.803,0;
Duplicates	ChEBI182341_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p7.sdf