CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188667_s0_p7 (102976)

Formula C₁₇H₂₄N₂O₄

MW 320.39

InChIKey QPEHPIVVAWESTM-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

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 -0.22

logP 2.455

PSA 71.28

MR 95.4325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.09217

PM7_Total_Energy_ev -3965.31186

PM7_Electronic_Energy_ev -30722.17462

PM7_Dipole_Debye 10.4316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 344.09

PM7_COSMO_Volue_cubic_ang 403.4

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.8095433333333335

OPENEYE_Name (2~{S})-2-(4-~{tert}-butoxycarbonylpiperazin-1-ium-1-yl)-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)[O-])[NH+]2CCN(CC2)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CC[NH+](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/h18H

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)/p+1/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:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;-1.3875,4.1894,0;.5047,3.4953,0;.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;-.2601,2.851,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.4451,3.1551,0;.0014,-1.9976,0;.3292,4.4797,0;1.7334,-1.9976,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;-.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;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates ChEBI188667_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p7.sdf

Formula	C₁₇H₂₄N₂O₄
MW	320.39
InChIKey	QPEHPIVVAWESTM-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
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	-0.22
logP	2.455
PSA	71.28
MR	95.4325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.09217
PM7_Total_Energy_ev	-3965.31186
PM7_Electronic_Energy_ev	-30722.17462
PM7_Dipole_Debye	10.4316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	344.09
PM7_COSMO_Volue_cubic_ang	403.4
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.8095433333333335
OPENEYE_Name	(2~{S})-2-(4-~{tert}-butoxycarbonylpiperazin-1-ium-1-yl)-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)[O-])[NH+]2CCN(CC2)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CC[NH+](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/h18H
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)/p+1/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:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;-1.3875,4.1894,0;.5047,3.4953,0;.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;-.2601,2.851,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.4451,3.1551,0;.0014,-1.9976,0;.3292,4.4797,0;1.7334,-1.9976,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;-.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;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	ChEBI188667_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188667_s0_p7.sdf