CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03090_p7 (3369)

Formula C₁₇H₂₄N₂O₃

MW 304.39

InChIKey XGTNRXVUBSVMCM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 2.1538

PSA 74.22

MR 93.8262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.99741

PM7_Total_Energy_ev -3669.79347

PM7_Electronic_Energy_ev -28619.37052

PM7_Dipole_Debye 11.22687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 332

PM7_COSMO_Volue_cubic_ang 386.15

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.6716677269919704

OPENEYE_Name (2~{S})-2-[(3~{R})-3-benzyl-2-oxo-piperazin-4-ium-1-yl]hexanoate

SMILES c1ccc(cc1)CC2C(=O)N(CC[NH2+]2)C(C(=O)[O-])CCCC

Canonical_SMILES CCCC[C@H](N1CC[NH2+][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/h18H

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)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.1895,1.895,0;-.5453,1.895,0;

Duplicates DB03090_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p7.sdf

Formula	C₁₇H₂₄N₂O₃
MW	304.39
InChIKey	XGTNRXVUBSVMCM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	2.1538
PSA	74.22
MR	93.8262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.99741
PM7_Total_Energy_ev	-3669.79347
PM7_Electronic_Energy_ev	-28619.37052
PM7_Dipole_Debye	11.22687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	332
PM7_COSMO_Volue_cubic_ang	386.15
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.6716677269919704
OPENEYE_Name	(2~{S})-2-[(3~{R})-3-benzyl-2-oxo-piperazin-4-ium-1-yl]hexanoate
SMILES	c1ccc(cc1)CC2C(=O)N(CC[NH2+]2)C(C(=O)[O-])CCCC
Canonical_SMILES	CCCC[C@H](N1CC[NH2+][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/h18H
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)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.1895,1.895,0;-.5453,1.895,0;
Duplicates	DB03090_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03090_p7.sdf