CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11947_p7 (9668)

Formula C₁₅H₂₄NO₂S

MW 282.42

InChIKey YGKUEOZJFIXDGI-MBPVGJKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.9124

PSA 46.96

MR 83.8107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.34736

PM7_Total_Energy_ev -3114.01929

PM7_Electronic_Energy_ev -22716.94035

PM7_Dipole_Debye 16.36377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.641

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 317.27

PM7_COSMO_Volue_cubic_ang 352.36

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 12.641

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -8.19

PM7_Electronigativity_ev 8.19

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 7.534947202875759

OPENEYE_Name 4-(3-methylsulfonylphenyl)-1-propyl-piperidin-1-ium

SMILES c1cc(cc(c1)S(=O)(=O)C)C2CC[NH+](CC2)CCC

Canonical_SMILES CCC[N@@H+]1CC[C@H](CC1)c1cccc(c1)S(=O)(=O)C

InChI 1/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/p+1/fC15H24NO2S/h16H/q+1

InChI_3D 1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,14,1,2,3,7,8,15,9,10,4,11,5,6,16,17,18,19/E:(7,8)(10,11)(17,18)/F:m/E:m/CRV:19.6/rA:43nCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5s7s8;;;s12;s14;s9s10s15;;;s6s13d17d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;.739,-4.9396,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;.1407,-3.6582,0;2.0204,-4.3413,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;-.321,-.3833,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.7985,4.5562,0;.2691,-4.7688,0;1.209,-5.1104,0;.5682,-5.4095,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates DB11947_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p7.sdf

Formula	C₁₅H₂₄NO₂S
MW	282.42
InChIKey	YGKUEOZJFIXDGI-MBPVGJKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.9124
PSA	46.96
MR	83.8107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.34736
PM7_Total_Energy_ev	-3114.01929
PM7_Electronic_Energy_ev	-22716.94035
PM7_Dipole_Debye	16.36377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.641
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	317.27
PM7_COSMO_Volue_cubic_ang	352.36
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	12.641
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-8.19
PM7_Electronigativity_ev	8.19
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	7.534947202875759
OPENEYE_Name	4-(3-methylsulfonylphenyl)-1-propyl-piperidin-1-ium
SMILES	c1cc(cc(c1)S(=O)(=O)C)C2CC[NH+](CC2)CCC
Canonical_SMILES	CCC[N@@H+]1CC[C@H](CC1)c1cccc(c1)S(=O)(=O)C
InChI	1/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/p+1/fC15H24NO2S/h16H/q+1
InChI_3D	1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,14,1,2,3,7,8,15,9,10,4,11,5,6,16,17,18,19/E:(7,8)(10,11)(17,18)/F:m/E:m/CRV:19.6/rA:43nCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5s7s8;;;s12;s14;s9s10s15;;;s6s13d17d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;.739,-4.9396,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;.1407,-3.6582,0;2.0204,-4.3413,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;-.321,-.3833,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.7985,4.5562,0;.2691,-4.7688,0;1.209,-5.1104,0;.5682,-5.4095,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	DB11947_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11947_p7.sdf