CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16109 (12835)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey QLJYLJGYIDIJPT-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.4921

PSA 72.55

MR 53.0902

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.02394

PM7_Total_Energy_ev -2475.90735

PM7_Electronic_Energy_ev -13927.78757

PM7_Dipole_Debye 3.53718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 229.49

PM7_COSMO_Volue_cubic_ang 242.49

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.065

PM7_Electronigativity_ev 4.065

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 1.9134118805002316

OPENEYE_Name (2~{S})-3-(4-aminophenyl)-2-methoxy-propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)OC)N

Canonical_SMILES CO[C@H](C(=O)O)Cc1ccc(cc1)N

InChI 1/C10H13NO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s6;d7;s7;s8s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-2,-2,0;0,-1,0;0,-2,0;0,3.0104,0;-.866,-3.5,0;.866,-3.5,0;-1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.5,0;-2,-1.5,0;-2.5,-2,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;.433,3.2604,0;.866,-4,0;

Duplicates DB16109

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16109.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16109.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16109.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	QLJYLJGYIDIJPT-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.4921
PSA	72.55
MR	53.0902
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.02394
PM7_Total_Energy_ev	-2475.90735
PM7_Electronic_Energy_ev	-13927.78757
PM7_Dipole_Debye	3.53718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	229.49
PM7_COSMO_Volue_cubic_ang	242.49
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.065
PM7_Electronigativity_ev	4.065
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	1.9134118805002316
OPENEYE_Name	(2~{S})-3-(4-aminophenyl)-2-methoxy-propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)OC)N
Canonical_SMILES	CO[C@H](C(=O)O)Cc1ccc(cc1)N
InChI	1/C10H13NO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO3/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s6;d7;s7;s8s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-2,-2,0;0,-1,0;0,-2,0;0,3.0104,0;-.866,-3.5,0;.866,-3.5,0;-1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.5,0;-2,-1.5,0;-2.5,-2,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;.433,3.2604,0;.866,-4,0;
Duplicates	DB16109
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16109.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16109.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16109.sdf