CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08041 (7568)

Formula C₁₈H₁₉NO₅

MW 329.35

InChIKey JXJYTERRLRAUSF-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.3605

PSA 95.86

MR 87.3393

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.31543

PM7_Total_Energy_ev -4130.28332

PM7_Electronic_Energy_ev -30428.57705

PM7_Dipole_Debye 2.36952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 353.96

PM7_COSMO_Volue_cubic_ang 396.79

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 9.59

PM7_Global_Hardness_ev 4.795

PM7_Global_Softness_ev 0.20855057351407716

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.19875

PM7_Electrophilicity_ev 2.561202919708029

OPENEYE_Name (2~{R},3~{S})-3-(benzyloxycarbonylamino)-2-hydroxy-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CC(C(C(=O)O)O)NC(=O)OCc2ccccc2

Canonical_SMILES O=C(N[C@H]([C@H](C(=O)O)O)Cc1ccccc1)OCc1ccccc1

InChI 1/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,18,17,13,14,19,23,20,22,21,24/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:1,2,3,4,5,6,7,8,9,10,15,16,11,12,18,17,13,14,19,23,22,20,21,24/E:(3,4)(5,6)(7,8)(9,10)/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s15s17;s14s18;d13;d14;s13;s17;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;s19;s22;s23;/rC:;-4.5052,8.3495,0;-.8675,.4975,0;.8675,.4975,0;-3.5052,8.3524,0;-5.0077,7.4849,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0026,7.4819,0;-4.5051,6.6144,0;0,2.0104,0;-3.5,6.6085,0;0,6.0104,0;-1.5,4.8764,0;0,3.0104,0;-3,5.7425,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;.866,6.5104,0;-1,5.7425,0;-.866,6.5104,0;1,5.0104,0;-2.5,4.8764,0;0,-.5,0;-4.7552,8.7825,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2558,8.7858,0;-5.5077,7.4857,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5026,7.4834,0;-4.7564,6.1821,0;-.5,3.0104,0;.5,3.0104,0;-2.567,5.9925,0;-3.433,5.4925,0;-.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-.866,7.0104,0;1.25,5.4434,0;

Duplicates DB08041

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08041.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08041.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08041.sdf

Formula	C₁₈H₁₉NO₅
MW	329.35
InChIKey	JXJYTERRLRAUSF-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.3605
PSA	95.86
MR	87.3393
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.31543
PM7_Total_Energy_ev	-4130.28332
PM7_Electronic_Energy_ev	-30428.57705
PM7_Dipole_Debye	2.36952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	353.96
PM7_COSMO_Volue_cubic_ang	396.79
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	9.59
PM7_Global_Hardness_ev	4.795
PM7_Global_Softness_ev	0.20855057351407716
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.19875
PM7_Electrophilicity_ev	2.561202919708029
OPENEYE_Name	(2~{R},3~{S})-3-(benzyloxycarbonylamino)-2-hydroxy-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CC(C(C(=O)O)O)NC(=O)OCc2ccccc2
Canonical_SMILES	O=C(N[C@H]([C@H](C(=O)O)O)Cc1ccccc1)OCc1ccccc1
InChI	1/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,18,17,13,14,19,23,20,22,21,24/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:1,2,3,4,5,6,7,8,9,10,15,16,11,12,18,17,13,14,19,23,22,20,21,24/E:(3,4)(5,6)(7,8)(9,10)/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s15s17;s14s18;d13;d14;s13;s17;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;s19;s22;s23;/rC:;-4.5052,8.3495,0;-.8675,.4975,0;.8675,.4975,0;-3.5052,8.3524,0;-5.0077,7.4849,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0026,7.4819,0;-4.5051,6.6144,0;0,2.0104,0;-3.5,6.6085,0;0,6.0104,0;-1.5,4.8764,0;0,3.0104,0;-3,5.7425,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;.866,6.5104,0;-1,5.7425,0;-.866,6.5104,0;1,5.0104,0;-2.5,4.8764,0;0,-.5,0;-4.7552,8.7825,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2558,8.7858,0;-5.5077,7.4857,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5026,7.4834,0;-4.7564,6.1821,0;-.5,3.0104,0;.5,3.0104,0;-2.567,5.9925,0;-3.433,5.4925,0;-.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-.866,7.0104,0;1.25,5.4434,0;
Duplicates	DB08041
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08041.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08041.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08041.sdf