CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50607_s0_p7 (14455)

Formula C₁₈H₂₀N₂O₆

MW 360.37

InChIKey OQALFHMKVSJFRR-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.7

logP -0.76

PSA 170.34

MR 96.5578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.98613

PM7_Total_Energy_ev -4624.01822

PM7_Electronic_Energy_ev -34524.11275

PM7_Dipole_Debye 11.83199

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 362.2

PM7_COSMO_Volue_cubic_ang 420.22

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.6173344403444037

OPENEYE_Name (2~{S})-2-azaniumyl-3-[3-[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]propanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])c2cc(ccc2O)CC(C(=O)[O-])[NH3+])O

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccc(c(c1)c1cc(C[C@@H](C(=O)O)[NH3+])ccc1O)O

InChI 1/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/f/h19-20H

InChI_3D 1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/p+2/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,15,16,9,10,7,8,17,18,11,12,13,14,19,20,23,24,21,25,22,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+N+OOOOO-O-HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;;s9;s10;s13s15;s14s16;s17;s18;d13;d14;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s23;s24;s19;s20;/rC:-.8675,.4975,0;3.4789,2.9898,0;-.8675,1.5027,0;2.6113,3.4976,0;.8675,.4975,0;2.6025,1.4924,0;.8675,1.5027,0;1.735,2.0001,0;;3.4701,1.9898,0;0,2.0104,0;1.735,3.0053,0;1,-2,0;5.7013,1.8427,0;0,-1,0;4.3332,1.4847,0;0,-2,0;5.1962,.9796,0;-1,-2,0;6.0593,.4745,0;1.5,-2.866,0;5.2064,2.7116,0;0,3.0104,0;.8719,3.5104,0;1.5,-1.134,0;6.7013,1.8368,0;-1.3001,.2469,0;3.9137,3.2366,0;-1.3012,1.7514,0;2.6158,3.9975,0;1.3001,.2469,0;2.6003,.9924,0;.5,-1,0;-.5,-1,0;4.0806,1.0532,0;4.5857,1.9163,0;0,-2.5,0;4.9437,.5481,0;-1,-2.5,0;-1,-1.5,0;5.8067,.043,0;6.3118,.9061,0;-.433,3.2604,0;.8749,4.0104,0;-1.5,-2,0;6.4908,.222,0;

Duplicates ChEBI50607_s0_p7;ChEBI50609_p7;ChEBI50610_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p7.sdf

Formula	C₁₈H₂₀N₂O₆
MW	360.37
InChIKey	OQALFHMKVSJFRR-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.7
logP	-0.76
PSA	170.34
MR	96.5578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.98613
PM7_Total_Energy_ev	-4624.01822
PM7_Electronic_Energy_ev	-34524.11275
PM7_Dipole_Debye	11.83199
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	362.2
PM7_COSMO_Volue_cubic_ang	420.22
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.6173344403444037
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[3-[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])c2cc(ccc2O)CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccc(c(c1)c1cc(C[C@@H](C(=O)O)[NH3+])ccc1O)O
InChI	1/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/f/h19-20H
InChI_3D	1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/p+2/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,15,16,9,10,7,8,17,18,11,12,13,14,19,20,23,24,21,25,22,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+N+OOOOO-O-HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;;s9;s10;s13s15;s14s16;s17;s18;d13;d14;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s23;s24;s19;s20;/rC:-.8675,.4975,0;3.4789,2.9898,0;-.8675,1.5027,0;2.6113,3.4976,0;.8675,.4975,0;2.6025,1.4924,0;.8675,1.5027,0;1.735,2.0001,0;;3.4701,1.9898,0;0,2.0104,0;1.735,3.0053,0;1,-2,0;5.7013,1.8427,0;0,-1,0;4.3332,1.4847,0;0,-2,0;5.1962,.9796,0;-1,-2,0;6.0593,.4745,0;1.5,-2.866,0;5.2064,2.7116,0;0,3.0104,0;.8719,3.5104,0;1.5,-1.134,0;6.7013,1.8368,0;-1.3001,.2469,0;3.9137,3.2366,0;-1.3012,1.7514,0;2.6158,3.9975,0;1.3001,.2469,0;2.6003,.9924,0;.5,-1,0;-.5,-1,0;4.0806,1.0532,0;4.5857,1.9163,0;0,-2.5,0;4.9437,.5481,0;-1,-2.5,0;-1,-1.5,0;5.8067,.043,0;6.3118,.9061,0;-.433,3.2604,0;.8749,4.0104,0;-1.5,-2,0;6.4908,.222,0;
Duplicates	ChEBI50607_s0_p7;ChEBI50609_p7;ChEBI50610_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p7.sdf