CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188667_s0_p0 (102975)

Formula C₁₇H₂₄N₂O₄

MW 320.39

InChIKey QPEHPIVVAWESTM-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 2.2408

PSA 70.08

MR 94.4698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.37645

PM7_Total_Energy_ev -3966.1498

PM7_Electronic_Energy_ev -30367.6186

PM7_Dipole_Debye 2.29189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 349.92

PM7_COSMO_Volue_cubic_ang 400.91

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 2.426406924460432

OPENEYE_Name (2~{S})-2-(4-~{tert}-butoxycarbonylpiperazin-1-yl)-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)N2CCN(CC2)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CCN(CC1)[C@@H](c1ccccc1)C(=O)O)OC(C)(C)C

InChI 1/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,11,12,9,10,6,16,7,8,17,19,18,20,22,21,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/F:13,14,15,1,2,3,4,5,11,12,9,10,6,16,7,8,17,19,18,22,20,21,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;;s6s7;s13s14s15;s8s9s10;s11s12s16;d7;d8;s7;s8s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s22;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;.8674,5.0126,0;1.8674,3.2626,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.8674,3.2626,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;2.3674,4.1286,0;.0014,-1.9976,0;2.3674,2.3966,0;1.7334,-1.9976,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;.3674,3.2626,0;2.8674,2.3966,0;

Duplicates ChEBI188667_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p0.sdf

Formula	C₁₇H₂₄N₂O₄
MW	320.39
InChIKey	QPEHPIVVAWESTM-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	2.2408
PSA	70.08
MR	94.4698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.37645
PM7_Total_Energy_ev	-3966.1498
PM7_Electronic_Energy_ev	-30367.6186
PM7_Dipole_Debye	2.29189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	349.92
PM7_COSMO_Volue_cubic_ang	400.91
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	2.426406924460432
OPENEYE_Name	(2~{S})-2-(4-~{tert}-butoxycarbonylpiperazin-1-yl)-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)N2CCN(CC2)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CCN(CC1)[C@@H](c1ccccc1)C(=O)O)OC(C)(C)C
InChI	1/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,11,12,9,10,6,16,7,8,17,19,18,20,22,21,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/F:13,14,15,1,2,3,4,5,11,12,9,10,6,16,7,8,17,19,18,22,20,21,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;;s6s7;s13s14s15;s8s9s10;s11s12s16;d7;d8;s7;s8s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s22;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;.8674,5.0126,0;1.8674,3.2626,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.8674,3.2626,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;2.3674,4.1286,0;.0014,-1.9976,0;2.3674,2.3966,0;1.7334,-1.9976,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;.3674,3.2626,0;2.8674,2.3966,0;
Duplicates	ChEBI188667_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p0.sdf