CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13314_s0 (11048)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey FPHLBGOJWPEVME-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.9357

PSA 49.33

MR 66.0465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.22032

PM7_Total_Energy_ev -2603.11556

PM7_Electronic_Energy_ev -16050.96378

PM7_Dipole_Debye 2.76573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 270.47

PM7_COSMO_Volue_cubic_ang 286.8

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -3.8855

PM7_Electronigativity_ev 3.8855

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 1.7805295730628612

OPENEYE_Name (2~{S})-2-[4-(2-methylallylamino)phenyl]propanoic acid

SMILES c1cc(ccc1C(C(=O)O)C)NCC(=C)C

Canonical_SMILES CC(=C)CNc1ccc(cc1)[C@@H](C(=O)O)C

InChI 1/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:7,10,11,1,2,3,4,12,8,13,5,6,9,14,15,16/E:(4,5)(6,7)(15,16)/F:7,10,11,1,2,3,4,12,8,13,5,6,9,14,16,15/E:(4,5)(6,7)/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s8;;s8;s5s9s11;s6s12;d9;s9;s1;s2;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;0,-2.75,0;-2.5981,3.5104,0;1,-1.75,0;-.866,3.5104,0;0,-1.75,0;0,3.0104,0;-.866,-3.25,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;-2.1651,5.2604,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.616,3.9434,0;-1.116,3.0774,0;-.5,-1.75,0;.433,3.2604,0;.866,-3.75,0;

Duplicates DB13314_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13314_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13314_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13314_s0.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	FPHLBGOJWPEVME-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.9357
PSA	49.33
MR	66.0465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.22032
PM7_Total_Energy_ev	-2603.11556
PM7_Electronic_Energy_ev	-16050.96378
PM7_Dipole_Debye	2.76573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	270.47
PM7_COSMO_Volue_cubic_ang	286.8
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-3.8855
PM7_Electronigativity_ev	3.8855
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	1.7805295730628612
OPENEYE_Name	(2~{S})-2-[4-(2-methylallylamino)phenyl]propanoic acid
SMILES	c1cc(ccc1C(C(=O)O)C)NCC(=C)C
Canonical_SMILES	CC(=C)CNc1ccc(cc1)[C@@H](C(=O)O)C
InChI	1/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:7,10,11,1,2,3,4,12,8,13,5,6,9,14,15,16/E:(4,5)(6,7)(15,16)/F:7,10,11,1,2,3,4,12,8,13,5,6,9,14,16,15/E:(4,5)(6,7)/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s8;;s8;s5s9s11;s6s12;d9;s9;s1;s2;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;0,-2.75,0;-2.5981,3.5104,0;1,-1.75,0;-.866,3.5104,0;0,-1.75,0;0,3.0104,0;-.866,-3.25,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;-2.1651,5.2604,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.616,3.9434,0;-1.116,3.0774,0;-.5,-1.75,0;.433,3.2604,0;.866,-3.75,0;
Duplicates	DB13314_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13314_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13314_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13314_s0.sdf