CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08371_p0 (7966)

Formula C₁₆H₁₅NO₃

MW 269.3

InChIKey TVIDEEHSOPHZBR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 2.5723

PSA 80.39

MR 75.3757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.76846

PM7_Total_Energy_ev -3239.55425

PM7_Electronic_Energy_ev -21383.39315

PM7_Dipole_Debye 3.12659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 295.19

PM7_COSMO_Volue_cubic_ang 328.57

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -5.3875

PM7_Electronigativity_ev 5.3875

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 3.1927352601473986

OPENEYE_Name (2~{S})-2-amino-3-(4-benzoylphenyl)propanoic acid

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1

InChI 1/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,15,12,10,11,16,13,14,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(19,20)/F:1,2,3,4,5,8,9,6,7,15,12,10,11,16,13,14,17,18,20,19/E:(2,3)(4,5)(6,7)(8,9)/rA:35cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;s12;s14s15;s16;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-5.2052,6.7656,0;-3.4731,5.7656,0;-4.3391,6.2656,0;-3.8391,7.1316,0;.866,4.2604,0;-5.2052,7.7656,0;-6.0712,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-3.2231,6.1986,0;-3.7231,5.3326,0;-4.5891,5.8326,0;-4.0891,7.5646,0;-3.3391,7.1316,0;-6.5042,6.5156,0;

Duplicates DB08371_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p0.sdf

Formula	C₁₆H₁₅NO₃
MW	269.3
InChIKey	TVIDEEHSOPHZBR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	2.5723
PSA	80.39
MR	75.3757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.76846
PM7_Total_Energy_ev	-3239.55425
PM7_Electronic_Energy_ev	-21383.39315
PM7_Dipole_Debye	3.12659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	295.19
PM7_COSMO_Volue_cubic_ang	328.57
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-5.3875
PM7_Electronigativity_ev	5.3875
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	3.1927352601473986
OPENEYE_Name	(2~{S})-2-amino-3-(4-benzoylphenyl)propanoic acid
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
InChI	1/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,15,12,10,11,16,13,14,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(19,20)/F:1,2,3,4,5,8,9,6,7,15,12,10,11,16,13,14,17,18,20,19/E:(2,3)(4,5)(6,7)(8,9)/rA:35cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;s12;s14s15;s16;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-5.2052,6.7656,0;-3.4731,5.7656,0;-4.3391,6.2656,0;-3.8391,7.1316,0;.866,4.2604,0;-5.2052,7.7656,0;-6.0712,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-3.2231,6.1986,0;-3.7231,5.3326,0;-4.5891,5.8326,0;-4.0891,7.5646,0;-3.3391,7.1316,0;-6.5042,6.5156,0;
Duplicates	DB08371_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p0.sdf