CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194027_p7 (2536590)

Formula C₁₉H₂₈N₂S

MW 316.5

InChIKey DTAKAGNCXSWAOR-ZDVVSIKDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 2.8271

PSA 37.12

MR 102.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 382.04846

PM7_Total_Energy_ev -3245.29912

PM7_Electronic_Energy_ev -27011.39867

PM7_Dipole_Debye 8.44068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.527

PM7_LUMO_Energy_ev -6.431

PM7_COSMO_Area_square_ang 358.76

PM7_COSMO_Volue_cubic_ang 425.23

PM7_Electron_Affinity_ev 6.431

PM7_Ionization_Energy_ev 14.527

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -10.479

PM7_Electronigativity_ev 10.479

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 13.563419095849802

OPENEYE_Name (~{R})-(1-benzylpiperidin-1-ium-4-yl)methyl-methyl-(3-thienylmethyl)ammonium

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3

Canonical_SMILES C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3/p+2/fC19H28N2S/h20-21H/q+2

InChI_3D 1S/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3/p+2

AuxInfo 1/1/N:16,1,2,3,4,5,11,12,6,13,14,7,19,18,17,8,9,15,10,21,20,22/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;;;s11;s12;s11s12;;s9;s10;s15;s13s14s17;s16s18s19;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-1.7718,4.1135,0;3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.1275,3.3488,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-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;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates CHEMBL5194027_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p7.sdf

Formula	C₁₉H₂₈N₂S
MW	316.5
InChIKey	DTAKAGNCXSWAOR-ZDVVSIKDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	2.8271
PSA	37.12
MR	102.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	382.04846
PM7_Total_Energy_ev	-3245.29912
PM7_Electronic_Energy_ev	-27011.39867
PM7_Dipole_Debye	8.44068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.527
PM7_LUMO_Energy_ev	-6.431
PM7_COSMO_Area_square_ang	358.76
PM7_COSMO_Volue_cubic_ang	425.23
PM7_Electron_Affinity_ev	6.431
PM7_Ionization_Energy_ev	14.527
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-10.479
PM7_Electronigativity_ev	10.479
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	13.563419095849802
OPENEYE_Name	(~{R})-(1-benzylpiperidin-1-ium-4-yl)methyl-methyl-(3-thienylmethyl)ammonium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)C[NH+](C)Cc3ccsc3
Canonical_SMILES	C[N@@H+](Cc1cscc1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3/p+2/fC19H28N2S/h20-21H/q+2
InChI_3D	1S/C19H26N2S/c1-20(14-19-9-12-22-16-19)13-18-7-10-21(11-8-18)15-17-5-3-2-4-6-17/h2-6,9,12,16,18H,7-8,10-11,13-15H2,1H3/p+2
AuxInfo	1/1/N:16,1,2,3,4,5,11,12,6,13,14,7,19,18,17,8,9,15,10,21,20,22/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;;;s11;s12;s11s12;;s9;s10;s15;s13s14s17;s16s18s19;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.0488,-3.5716,0;4.4211,-4.4996,0;2.8053,-4.613,0;-1.7718,4.1135,0;3.0497,-3.6417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;-1.1275,3.3488,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;3.6572,-5.1454,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;4.3142,-3.1478,0;4.9064,-4.6202,0;2.3415,-4.7997,0;-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;1.32,-3.1337,0;.6156,-3.0714,0;.6779,-2.367,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	CHEMBL5194027_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194027_p7.sdf