CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03090_p0 (3368)

Formula C₁₇H₂₄N₂O₃

MW 304.39

InChIKey XGTNRXVUBSVMCM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 1.9396

PSA 69.64

MR 92.8635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.62831

PM7_Total_Energy_ev -3671.06527

PM7_Electronic_Energy_ev -27965.25622

PM7_Dipole_Debye 3.4806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.313

PM7_COSMO_Area_square_ang 343.83

PM7_COSMO_Volue_cubic_ang 389.54

PM7_Electron_Affinity_ev -0.313

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.1081585441725426

OPENEYE_Name (2~{S})-2-[(3~{R})-3-benzyl-2-oxo-piperazin-1-yl]hexanoic acid

SMILES c1ccc(cc1)CC2C(=O)N(CCN2)C(C(=O)O)CCCC

Canonical_SMILES CCCC[C@H](N1CCN[C@@H](C1=O)Cc1ccccc1)C(=O)O

InChI 1/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1

AuxInfo 1/1/N:12,14,15,1,2,3,4,5,16,9,10,13,6,11,17,7,8,18,19,20,21,22/E:(5,6)(7,8)(21,22)/F:12,14,15,1,2,3,4,5,16,9,10,13,6,11,17,7,8,18,19,20,22,21/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s7;;s6s11;s12;s14;s15;s8s16;s9s11;s7s10s17;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:-6.4213,.1694,0;-6.0838,1.1108,0;-5.7792,-.5973,0;-5.0942,1.2873,0;-4.7896,-.4208,0;-4.4421,.5224,0;-1.7348,0,0;-.8674,-3.2476,0;0,1.0051,0;;-1.7348,1.0051,0;3.1326,-2.2476,0;-3.4576,.6979,0;2.1326,-2.2476,0;1.1326,-2.2476,0;.1326,-2.2476,0;-.8674,-2.2476,0;-.8674,1.5126,0;-.8674,-.4976,0;-2.6001,-.5012,0;-1.7334,-3.7476,0;-.0014,-3.7476,0;-6.9135,.0817,0;-6.4065,1.4927,0;-5.95,-1.0672,0;-4.9255,1.7579,0;-4.4686,-.8042,0;.1728,1.4743,0;.4922,.9173,0;.4925,.0864,0;.1701,-.4702,0;-1.9076,1.4743,0;3.1326,-2.7476,0;3.1326,-1.7476,0;3.6326,-2.2476,0;-3.5454,1.1901,0;-3.3699,.2057,0;2.1326,-1.7476,0;2.1326,-2.7476,0;1.1326,-1.7476,0;1.1326,-2.7476,0;.1326,-2.7476,0;.1326,-1.7476,0;-1.3674,-2.2476,0;-.8674,2.0126,0;-.0014,-4.2476,0;

Duplicates DB03090_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p0.sdf

Formula	C₁₇H₂₄N₂O₃
MW	304.39
InChIKey	XGTNRXVUBSVMCM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	1.9396
PSA	69.64
MR	92.8635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.62831
PM7_Total_Energy_ev	-3671.06527
PM7_Electronic_Energy_ev	-27965.25622
PM7_Dipole_Debye	3.4806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.313
PM7_COSMO_Area_square_ang	343.83
PM7_COSMO_Volue_cubic_ang	389.54
PM7_Electron_Affinity_ev	-0.313
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.1081585441725426
OPENEYE_Name	(2~{S})-2-[(3~{R})-3-benzyl-2-oxo-piperazin-1-yl]hexanoic acid
SMILES	c1ccc(cc1)CC2C(=O)N(CCN2)C(C(=O)O)CCCC
Canonical_SMILES	CCCC[C@H](N1CCN[C@@H](C1=O)Cc1ccccc1)C(=O)O
InChI	1/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
AuxInfo	1/1/N:12,14,15,1,2,3,4,5,16,9,10,13,6,11,17,7,8,18,19,20,21,22/E:(5,6)(7,8)(21,22)/F:12,14,15,1,2,3,4,5,16,9,10,13,6,11,17,7,8,18,19,20,22,21/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s7;;s6s11;s12;s14;s15;s8s16;s9s11;s7s10s17;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:-6.4213,.1694,0;-6.0838,1.1108,0;-5.7792,-.5973,0;-5.0942,1.2873,0;-4.7896,-.4208,0;-4.4421,.5224,0;-1.7348,0,0;-.8674,-3.2476,0;0,1.0051,0;;-1.7348,1.0051,0;3.1326,-2.2476,0;-3.4576,.6979,0;2.1326,-2.2476,0;1.1326,-2.2476,0;.1326,-2.2476,0;-.8674,-2.2476,0;-.8674,1.5126,0;-.8674,-.4976,0;-2.6001,-.5012,0;-1.7334,-3.7476,0;-.0014,-3.7476,0;-6.9135,.0817,0;-6.4065,1.4927,0;-5.95,-1.0672,0;-4.9255,1.7579,0;-4.4686,-.8042,0;.1728,1.4743,0;.4922,.9173,0;.4925,.0864,0;.1701,-.4702,0;-1.9076,1.4743,0;3.1326,-2.7476,0;3.1326,-1.7476,0;3.6326,-2.2476,0;-3.5454,1.1901,0;-3.3699,.2057,0;2.1326,-1.7476,0;2.1326,-2.7476,0;1.1326,-1.7476,0;1.1326,-2.7476,0;.1326,-2.7476,0;.1326,-1.7476,0;-1.3674,-2.2476,0;-.8674,2.0126,0;-.0014,-4.2476,0;
Duplicates	DB03090_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p0.sdf