CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12728_s0_p7 (10516)

Formula C₁₉H₃₂N

MW 274.47

InChIKey MGNFYQILYYYUBS-GGERVPMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.8007

PSA 4.44

MR 94.7937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.876

PM7_Total_Energy_ev -2946.89952

PM7_Electronic_Energy_ev -24606.41107

PM7_Dipole_Debye 13.28923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.68

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 342.71

PM7_COSMO_Volue_cubic_ang 395.81

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 11.68

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -7.5845

PM7_Electronigativity_ev 7.5845

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 7.022908100354047

OPENEYE_Name 1-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]piperidin-1-ium

SMILES c1cc(ccc1CC(C)C[NH+]2CCCCC2)C(C)(C)C

Canonical_SMILES C[C@H](C[NH+]1CCCCC1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1/fC19H32N/h20H/q+1

InChI_3D 1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:12,13,14,15,7,8,9,1,2,3,4,10,11,16,17,18,5,6,19,20/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;;;;s5;;s12s16s17;s6s13s14s15;s10s11s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:.6972,5.0592,0;-.4207,6.3861,0;1.4659,5.7069,0;.3481,7.0338,0;-.2422,5.4021,0;1.2953,6.6974,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5366,3.4692,0;2.7043,6.5769,0;2.8248,7.986,0;1.4157,8.1065,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;2.06,7.3417,0;0,2.0104,0;.7842,4.5669,0;-.8911,6.5555,0;1.9356,5.5354,0;.2588,7.5257,0;.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;-2.2144,3.0869,0;-2.8587,3.8516,0;-2.919,3.1471,0;2.3219,6.2548,0;3.0867,6.8991,0;3.0265,6.1945,0;3.147,7.6036,0;2.5027,8.3684,0;3.2072,8.3081,0;1.7981,8.4286,0;1.0334,7.7843,0;1.0936,8.4889,0;-.6849,4.3754,0;-1.3292,5.1402,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.094,4.4959,0;.3221,2.3928,0;

Duplicates DB12728_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p7.sdf

Formula	C₁₉H₃₂N
MW	274.47
InChIKey	MGNFYQILYYYUBS-GGERVPMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.8007
PSA	4.44
MR	94.7937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.876
PM7_Total_Energy_ev	-2946.89952
PM7_Electronic_Energy_ev	-24606.41107
PM7_Dipole_Debye	13.28923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.68
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	342.71
PM7_COSMO_Volue_cubic_ang	395.81
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	11.68
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-7.5845
PM7_Electronigativity_ev	7.5845
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	7.022908100354047
OPENEYE_Name	1-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]piperidin-1-ium
SMILES	c1cc(ccc1CC(C)C[NH+]2CCCCC2)C(C)(C)C
Canonical_SMILES	C[C@H](C[NH+]1CCCCC1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1/fC19H32N/h20H/q+1
InChI_3D	1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:12,13,14,15,7,8,9,1,2,3,4,10,11,16,17,18,5,6,19,20/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;;;;s5;;s12s16s17;s6s13s14s15;s10s11s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:.6972,5.0592,0;-.4207,6.3861,0;1.4659,5.7069,0;.3481,7.0338,0;-.2422,5.4021,0;1.2953,6.6974,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5366,3.4692,0;2.7043,6.5769,0;2.8248,7.986,0;1.4157,8.1065,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;2.06,7.3417,0;0,2.0104,0;.7842,4.5669,0;-.8911,6.5555,0;1.9356,5.5354,0;.2588,7.5257,0;.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;-2.2144,3.0869,0;-2.8587,3.8516,0;-2.919,3.1471,0;2.3219,6.2548,0;3.0867,6.8991,0;3.0265,6.1945,0;3.147,7.6036,0;2.5027,8.3684,0;3.2072,8.3081,0;1.7981,8.4286,0;1.0334,7.7843,0;1.0936,8.4889,0;-.6849,4.3754,0;-1.3292,5.1402,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.094,4.4959,0;.3221,2.3928,0;
Duplicates	DB12728_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p7.sdf