CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183486_m2_p0 (98301)

Formula C₁₆H₂₄N₂O₂

MW 276.38

InChIKey LBQBQUKBLNSGEX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 1.9

logP 2.4565

PSA 43.78

MR 88.5088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.24953

PM7_Total_Energy_ev -3252.31266

PM7_Electronic_Energy_ev -22953.36614

PM7_Dipole_Debye 1.48902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.078

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 332.14

PM7_COSMO_Volue_cubic_ang 362.55

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 8.078

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -3.847

PM7_Electronigativity_ev 3.847

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 1.7489256676908533

OPENEYE_Name 6-(4-phenylpiperazin-1-yl)hexanoic acid

SMILES c1ccc(cc1)N2CCN(CC2)CCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCN1CCN(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/h19H

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)

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:1,14,2,3,13,15,4,5,12,16,10,11,8,9,6,7,18,17,20,19/E:(3,4)(7,8)(11,12)(13,14)/rA:44nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;.8674,7.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,6.5126,0;.8674,5.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,8.0126,0;.0014,8.0126,0;.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;1.3674,6.5126,0;.3674,6.5126,0;1.3674,5.5126,0;.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,8.5126,0;

Duplicates ChEBI183486_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p0.sdf

Formula	C₁₆H₂₄N₂O₂
MW	276.38
InChIKey	LBQBQUKBLNSGEX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	1.9
logP	2.4565
PSA	43.78
MR	88.5088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.24953
PM7_Total_Energy_ev	-3252.31266
PM7_Electronic_Energy_ev	-22953.36614
PM7_Dipole_Debye	1.48902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.078
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	332.14
PM7_COSMO_Volue_cubic_ang	362.55
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	8.078
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-3.847
PM7_Electronigativity_ev	3.847
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	1.7489256676908533
OPENEYE_Name	6-(4-phenylpiperazin-1-yl)hexanoic acid
SMILES	c1ccc(cc1)N2CCN(CC2)CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCN1CCN(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/h19H
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)
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:1,14,2,3,13,15,4,5,12,16,10,11,8,9,6,7,18,17,20,19/E:(3,4)(7,8)(11,12)(13,14)/rA:44nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;.8674,7.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,6.5126,0;.8674,5.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,8.0126,0;.0014,8.0126,0;.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;1.3674,6.5126,0;.3674,6.5126,0;1.3674,5.5126,0;.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,8.5126,0;
Duplicates	ChEBI183486_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183486_m2_p0.sdf