CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183486_m2_p7 (98302)

Formula C₁₆H₂₄N₂O₂

MW 276.38

InChIKey LBQBQUKBLNSGEX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.6707

PSA 44.98

MR 89.4715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.9502

PM7_Total_Energy_ev -3251.46757

PM7_Electronic_Energy_ev -25080.20016

PM7_Dipole_Debye 8.04658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 300.72

PM7_COSMO_Volue_cubic_ang 353.44

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.020333869855139

OPENEYE_Name 6-(4-phenylpiperazin-1-ium-1-yl)hexanoate

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCC[NH+]1CCN(CC1)c1ccccc1

InChI 1/C16H24N2O2/c19-16(20)9-5-2-6-10-17-11-13-18(14-12-17)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H,19,20)/f/h17H

InChI_3D 1S/C16H24N2O2/c19-16(20)9-5-2-6-10-17-11-13-18(14-12-17)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H,19,20)/p+1

AuxInfo 1/1/N:1,14,2,3,13,15,4,5,12,16,10,11,8,9,6,7,18,17,19,20/E:(3,4)(7,8)(11,12)(13,14)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s12;s13;s14;s15;s6s8s9;s10s11s16;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;-3.4814,6.675,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.8371,5.9102,0;-2.1928,5.1454,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1412,7.6154,0;-4.4658,6.4995,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.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;-2.4547,6.2324,0;-3.2195,5.5881,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates ChEBI183486_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p7.sdf

Formula	C₁₆H₂₄N₂O₂
MW	276.38
InChIKey	LBQBQUKBLNSGEX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.6707
PSA	44.98
MR	89.4715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.9502
PM7_Total_Energy_ev	-3251.46757
PM7_Electronic_Energy_ev	-25080.20016
PM7_Dipole_Debye	8.04658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	300.72
PM7_COSMO_Volue_cubic_ang	353.44
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.020333869855139
OPENEYE_Name	6-(4-phenylpiperazin-1-ium-1-yl)hexanoate
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCC[NH+]1CCN(CC1)c1ccccc1
InChI	1/C16H24N2O2/c19-16(20)9-5-2-6-10-17-11-13-18(14-12-17)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H,19,20)/f/h17H
InChI_3D	1S/C16H24N2O2/c19-16(20)9-5-2-6-10-17-11-13-18(14-12-17)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H,19,20)/p+1
AuxInfo	1/1/N:1,14,2,3,13,15,4,5,12,16,10,11,8,9,6,7,18,17,19,20/E:(3,4)(7,8)(11,12)(13,14)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s12;s13;s14;s15;s6s8s9;s10s11s16;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;-3.4814,6.675,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.8371,5.9102,0;-2.1928,5.1454,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1412,7.6154,0;-4.4658,6.4995,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.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;-2.4547,6.2324,0;-3.2195,5.5881,0;-1.8104,5.4676,0;-2.5752,4.8233,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	ChEBI183486_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p7.sdf