CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13313_p0 (11046)

Formula C₁₀H₁₃NO₄

MW 211.22

InChIKey XBBDACCLCFWBSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.8409

PSA 92.78

MR 53.8674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.44397

PM7_Total_Energy_ev -2770.95812

PM7_Electronic_Energy_ev -16015.18583

PM7_Dipole_Debye 3.50796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 233.99

PM7_COSMO_Volue_cubic_ang 254.93

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.3984488570768874

OPENEYE_Name methyl (2~{S})-2-amino-3-(3,4-dihydroxyphenyl)propanoate

SMILES c1cc(c(cc1CC(C(=O)OC)N)O)O

Canonical_SMILES COC(=O)[C@H](Cc1ccc(c(c1)O)O)N

InChI 1/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3

InChI_3D 1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:8,1,2,9,3,4,10,5,6,7,11,13,14,12,15/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;d7;s5;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7353,1.7268,0;2.7378,3.4589,0;1.7328,-.0038,0;2.2341,.8615,0;3.0994,.3603,0;3.7353,1.7254,0;-1.735,2.0001,0;0,3.0104,0;2.2366,2.5936,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3052,3.7095,0;3.1705,3.2083,0;2.9885,3.8915,0;1.4822,-.4364,0;2.1654,-.2544,0;1.8014,1.1122,0;3.0986,-.1397,0;3.5327,.6097,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB13313_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p0.sdf

Formula	C₁₀H₁₃NO₄
MW	211.22
InChIKey	XBBDACCLCFWBSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.8409
PSA	92.78
MR	53.8674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.44397
PM7_Total_Energy_ev	-2770.95812
PM7_Electronic_Energy_ev	-16015.18583
PM7_Dipole_Debye	3.50796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	233.99
PM7_COSMO_Volue_cubic_ang	254.93
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.3984488570768874
OPENEYE_Name	methyl (2~{S})-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILES	c1cc(c(cc1CC(C(=O)OC)N)O)O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(c(c1)O)O)N
InChI	1/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3
InChI_3D	1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:8,1,2,9,3,4,10,5,6,7,11,13,14,12,15/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;d7;s5;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7353,1.7268,0;2.7378,3.4589,0;1.7328,-.0038,0;2.2341,.8615,0;3.0994,.3603,0;3.7353,1.7254,0;-1.735,2.0001,0;0,3.0104,0;2.2366,2.5936,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3052,3.7095,0;3.1705,3.2083,0;2.9885,3.8915,0;1.4822,-.4364,0;2.1654,-.2544,0;1.8014,1.1122,0;3.0986,-.1397,0;3.5327,.6097,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB13313_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13313_p0.sdf