CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50607_s0_p0 (14454)

Formula C₁₈H₂₀N₂O₆

MW 360.37

InChIKey OQALFHMKVSJFRR-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

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 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -6.13

logP 2.0742

PSA 167.1

MR 94.0424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.6542

PM7_Total_Energy_ev -4625.78092

PM7_Electronic_Energy_ev -37046.85508

PM7_Dipole_Debye 5.03489

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 336.18

PM7_COSMO_Volue_cubic_ang 416.4

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.463134987480082

OPENEYE_Name (2~{S})-2-amino-3-[3-[5-[(2~{S})-2-amino-2-carboxy-ethyl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)N)c2cc(ccc2O)CC(C(=O)O)N)O

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(c(c1)c1cc(C[C@@H](C(=O)O)N)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/h23,25H

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)/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:1,2,3,4,5,6,15,16,9,10,7,8,17,18,11,12,13,14,19,20,23,24,25,21,26,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;1,-2,0;1.6025,5.5028,0;0,-1,0;2.6025,4.5028,0;0,-2,0;2.6025,5.5028,0;0,-3,0;2.6025,6.5028,0;1.5,-2.866,0;1.1025,6.3689,0;0,3.0104,0;2.6025,.4924,0;1.5,-1.134,0;1.1025,4.6368,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;.5,-1,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;-.5,-2,0;3.1025,5.5028,0;.433,-3.25,0;-.433,-3.25,0;2.1695,6.7528,0;3.0355,6.7528,0;-.433,3.2604,0;3.0355,.2424,0;2,-1.134,0;.6025,4.6368,0;

Duplicates ChEBI50607_s0_p0;ChEBI50609_p0;ChEBI50610_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p0.sdf

Formula	C₁₈H₂₀N₂O₆
MW	360.37
InChIKey	OQALFHMKVSJFRR-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
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	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-6.13
logP	2.0742
PSA	167.1
MR	94.0424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.6542
PM7_Total_Energy_ev	-4625.78092
PM7_Electronic_Energy_ev	-37046.85508
PM7_Dipole_Debye	5.03489
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	336.18
PM7_COSMO_Volue_cubic_ang	416.4
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.463134987480082
OPENEYE_Name	(2~{S})-2-amino-3-[3-[5-[(2~{S})-2-amino-2-carboxy-ethyl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)c2cc(ccc2O)CC(C(=O)O)N)O
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(c(c1)c1cc(C[C@@H](C(=O)O)N)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/h23,25H
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)/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:1,2,3,4,5,6,15,16,9,10,7,8,17,18,11,12,13,14,19,20,23,24,25,21,26,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;1,-2,0;1.6025,5.5028,0;0,-1,0;2.6025,4.5028,0;0,-2,0;2.6025,5.5028,0;0,-3,0;2.6025,6.5028,0;1.5,-2.866,0;1.1025,6.3689,0;0,3.0104,0;2.6025,.4924,0;1.5,-1.134,0;1.1025,4.6368,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;.5,-1,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;-.5,-2,0;3.1025,5.5028,0;.433,-3.25,0;-.433,-3.25,0;2.1695,6.7528,0;3.0355,6.7528,0;-.433,3.2604,0;3.0355,.2424,0;2,-1.134,0;.6025,4.6368,0;
Duplicates	ChEBI50607_s0_p0;ChEBI50609_p0;ChEBI50610_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50607_s0_p0.sdf