CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193974_p7 (2536534)

Formula C₁₆H₂₆NO

MW 248.39

InChIKey QWADWHWPZVDIPD-KCKOUTJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.6214

PSA 13.67

MR 81.4157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.0347

PM7_Total_Energy_ev -2791.4265

PM7_Electronic_Energy_ev -19517.08751

PM7_Dipole_Debye 19.139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.278

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 323.32

PM7_COSMO_Volue_cubic_ang 344.09

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 11.278

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -7.5145

PM7_Electronigativity_ev 7.5145

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 7.502020758602365

OPENEYE_Name 1-(4-benzyloxybutyl)piperidin-1-ium

SMILES c1ccc(cc1)COCCCC[NH+]2CCCCC2

Canonical_SMILES C(OCc1ccccc1)CCC[NH+]1CCCCC1

InChI 1/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2/p+1/fC16H26NO/h17H/q+1

InChI_3D 1S/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2/p+1

AuxInfo 1/1/N:1,7,2,3,8,9,13,14,4,5,10,11,15,16,12,6,17,18/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6;;s13;s13;s14;s10s11s15;s12s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-6.2886,9.4749,0;-5.3046,9.6534,0;-6.6315,8.5355,0;-4.6569,8.8846,0;-5.9838,7.7668,0;-4.9933,7.9374,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.349,7.1727,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-3.7047,6.4079,0;-6.6107,9.8573,0;-5.1352,10.1238,0;-7.1238,8.4485,0;-4.165,8.9739,0;-6.1553,7.2971,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;.3221,2.3928,0;

Duplicates CHEMBL5193974_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p7.sdf

Formula	C₁₆H₂₆NO
MW	248.39
InChIKey	QWADWHWPZVDIPD-KCKOUTJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.6214
PSA	13.67
MR	81.4157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.0347
PM7_Total_Energy_ev	-2791.4265
PM7_Electronic_Energy_ev	-19517.08751
PM7_Dipole_Debye	19.139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.278
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	323.32
PM7_COSMO_Volue_cubic_ang	344.09
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	11.278
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-7.5145
PM7_Electronigativity_ev	7.5145
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	7.502020758602365
OPENEYE_Name	1-(4-benzyloxybutyl)piperidin-1-ium
SMILES	c1ccc(cc1)COCCCC[NH+]2CCCCC2
Canonical_SMILES	C(OCc1ccccc1)CCC[NH+]1CCCCC1
InChI	1/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2/p+1/fC16H26NO/h17H/q+1
InChI_3D	1S/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2/p+1
AuxInfo	1/1/N:1,7,2,3,8,9,13,14,4,5,10,11,15,16,12,6,17,18/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6;;s13;s13;s14;s10s11s15;s12s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-6.2886,9.4749,0;-5.3046,9.6534,0;-6.6315,8.5355,0;-4.6569,8.8846,0;-5.9838,7.7668,0;-4.9933,7.9374,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.349,7.1727,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-3.7047,6.4079,0;-6.6107,9.8573,0;-5.1352,10.1238,0;-7.1238,8.4485,0;-4.165,8.9739,0;-6.1553,7.2971,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;.3221,2.3928,0;
Duplicates	CHEMBL5193974_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p7.sdf