CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08371_p7 (7967)

Formula C₁₆H₁₅NO₃

MW 269.3

InChIKey TVIDEEHSOPHZBR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.1552

PSA 82.01

MR 76.6334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.34767

PM7_Total_Energy_ev -3238.51274

PM7_Electronic_Energy_ev -21175.86413

PM7_Dipole_Debye 7.9255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 296.98

PM7_COSMO_Volue_cubic_ang 325.79

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 3.104780946116005

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-benzoylphenyl)propanoate

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][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/h17H

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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHH/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;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8631,5.2604,0;-1.7306,3.7579,0;-1.7337,5.763,0;-2.6012,4.2605,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-4.8391,5.3996,0;-3.4731,5.7656,0;-4.3391,6.2656,0;-5.2052,6.7656,0;.866,4.2604,0;-4.3391,4.5335,0;-5.8391,5.3996,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4297,5.5098,0;-1.7299,3.2579,0;-1.7322,6.263,0;-3.0334,4.0092,0;-3.2231,6.1986,0;-3.7231,5.3326,0;-4.0891,6.6986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.6382,7.0156,0;

Duplicates DB08371_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p7.sdf

Formula	C₁₆H₁₅NO₃
MW	269.3
InChIKey	TVIDEEHSOPHZBR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.1552
PSA	82.01
MR	76.6334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.34767
PM7_Total_Energy_ev	-3238.51274
PM7_Electronic_Energy_ev	-21175.86413
PM7_Dipole_Debye	7.9255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	296.98
PM7_COSMO_Volue_cubic_ang	325.79
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	3.104780946116005
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-benzoylphenyl)propanoate
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][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/h17H
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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHH/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;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8631,5.2604,0;-1.7306,3.7579,0;-1.7337,5.763,0;-2.6012,4.2605,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-4.8391,5.3996,0;-3.4731,5.7656,0;-4.3391,6.2656,0;-5.2052,6.7656,0;.866,4.2604,0;-4.3391,4.5335,0;-5.8391,5.3996,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4297,5.5098,0;-1.7299,3.2579,0;-1.7322,6.263,0;-3.0334,4.0092,0;-3.2231,6.1986,0;-3.7231,5.3326,0;-4.0891,6.6986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.6382,7.0156,0;
Duplicates	DB08371_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08371_p7.sdf