CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06264_s0_p7 (5765)

Formula C₁₆H₂₄NO

MW 246.37

InChIKey FSKFPVLPFLJRQB-YFTPHTQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.4518

PSA 21.51

MR 80.9112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.85104

PM7_Total_Energy_ev -2764.97832

PM7_Electronic_Energy_ev -20128.45656

PM7_Dipole_Debye 11.06764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.12

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 300.63

PM7_COSMO_Volue_cubic_ang 333.46

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 12.12

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -7.8745

PM7_Electronigativity_ev 7.8745

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 7.302761777175833

OPENEYE_Name (2~{R})-2-methyl-3-piperidin-1-ium-1-yl-1-(p-tolyl)propan-1-one

SMILES c1cc(ccc1C(=O)C(C)C[NH+]2CCCCC2)C

Canonical_SMILES C[C@@H](C(=O)c1ccc(cc1)C)C[NH+]1CCCCC1

InChI 1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/p+1/fC16H24NO/h17H/q+1

InChI_3D 1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:13,14,8,9,10,3,4,1,2,11,12,15,6,16,5,7,17,18/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6;;;s7s14s15;s11s12s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-2.2557,6.8181,0;-.5476,7.1227,0;-2.4322,7.8077,0;-.7241,8.1123,0;-1.3143,6.4806,0;-1.6673,8.4598,0;-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8429,9.4443,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.0667,4.4177,0;-2.6376,6.4954,0;-.0777,6.952,0;-2.9029,7.9764,0;-.3408,8.4333,0;.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;-2.3351,9.3565,0;-1.3507,9.5321,0;-1.9307,9.9365,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;.3221,2.3928,0;

Duplicates DB06264_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p7.sdf

Formula	C₁₆H₂₄NO
MW	246.37
InChIKey	FSKFPVLPFLJRQB-YFTPHTQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.4518
PSA	21.51
MR	80.9112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.85104
PM7_Total_Energy_ev	-2764.97832
PM7_Electronic_Energy_ev	-20128.45656
PM7_Dipole_Debye	11.06764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.12
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	300.63
PM7_COSMO_Volue_cubic_ang	333.46
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	12.12
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-7.8745
PM7_Electronigativity_ev	7.8745
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	7.302761777175833
OPENEYE_Name	(2~{R})-2-methyl-3-piperidin-1-ium-1-yl-1-(p-tolyl)propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)C[NH+]2CCCCC2)C
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)C)C[NH+]1CCCCC1
InChI	1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/p+1/fC16H24NO/h17H/q+1
InChI_3D	1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:13,14,8,9,10,3,4,1,2,11,12,15,6,16,5,7,17,18/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6;;;s7s14s15;s11s12s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-2.2557,6.8181,0;-.5476,7.1227,0;-2.4322,7.8077,0;-.7241,8.1123,0;-1.3143,6.4806,0;-1.6673,8.4598,0;-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8429,9.4443,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.0667,4.4177,0;-2.6376,6.4954,0;-.0777,6.952,0;-2.9029,7.9764,0;-.3408,8.4333,0;.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;-2.3351,9.3565,0;-1.3507,9.5321,0;-1.9307,9.9365,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;.3221,2.3928,0;
Duplicates	DB06264_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06264_s0_p7.sdf