CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103549_p0 (3652)

Formula C₁₆H₂₄N₄O₂S

MW 336.45

InChIKey MOHPWFHMJJUUSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.312

PSA 76.82

MR 100.346

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.3334

PM7_Total_Energy_ev -3800.46046

PM7_Electronic_Energy_ev -31126.79913

PM7_Dipole_Debye 4.63088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 329.57

PM7_COSMO_Volue_cubic_ang 412.79

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.113

PM7_Electronigativity_ev 4.113

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.054501943162497

OPENEYE_Name 2-[5-[2-[(2~{S})-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl]-1~{H}-indol-3-yl]-~{N},~{N}-dimethyl-ethanamine

SMILES c1cc2c(cc1CCN3CCNS3(=O)=O)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(CCN1CCNS1(=O)=O)cc2)C

InChI 1/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3

InChI_3D 1S/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,13,14,9,16,15,10,3,4,6,7,5,8,17,18,20,19,21,22,23/E:(1,2)(21,22)/CRV:23.6/rA:47cCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s6;s7;s13;s14;s4s8;s9;s10s15;s11s12s16;;;s18s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.6792,-2.7109,0;-2.7002,-2.4999,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8653,-.5013,0;3.0028,-1.2636,0;-1.7306,-1.0025,0;3.3117,-2.2146,0;2.6938,1.3169,0;-4.1793,-1.845,0;-2.5959,-1.5038,0;3.6207,-3.1657,0;-4.3266,-.5137,0;-3.0179,-.2295,0;-3.5146,-1.0974,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.5237,-3.1861,0;-4.1357,-2.9148,0;-2.2002,-2.4993,0;-2.6469,-2.997,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.48,-1.4352,0;-1.9812,-.5699,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-4.6768,-1.7944,0;

Duplicates CHEMBL103549_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p0.sdf

Formula	C₁₆H₂₄N₄O₂S
MW	336.45
InChIKey	MOHPWFHMJJUUSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.312
PSA	76.82
MR	100.346
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.3334
PM7_Total_Energy_ev	-3800.46046
PM7_Electronic_Energy_ev	-31126.79913
PM7_Dipole_Debye	4.63088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	329.57
PM7_COSMO_Volue_cubic_ang	412.79
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.113
PM7_Electronigativity_ev	4.113
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.054501943162497
OPENEYE_Name	2-[5-[2-[(2~{S})-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl]-1~{H}-indol-3-yl]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1cc2c(cc1CCN3CCNS3(=O)=O)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(CCN1CCNS1(=O)=O)cc2)C
InChI	1/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3
InChI_3D	1S/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,13,14,9,16,15,10,3,4,6,7,5,8,17,18,20,19,21,22,23/E:(1,2)(21,22)/CRV:23.6/rA:47cCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s6;s7;s13;s14;s4s8;s9;s10s15;s11s12s16;;;s18s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.6792,-2.7109,0;-2.7002,-2.4999,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8653,-.5013,0;3.0028,-1.2636,0;-1.7306,-1.0025,0;3.3117,-2.2146,0;2.6938,1.3169,0;-4.1793,-1.845,0;-2.5959,-1.5038,0;3.6207,-3.1657,0;-4.3266,-.5137,0;-3.0179,-.2295,0;-3.5146,-1.0974,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.5237,-3.1861,0;-4.1357,-2.9148,0;-2.2002,-2.4993,0;-2.6469,-2.997,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.48,-1.4352,0;-1.9812,-.5699,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-4.6768,-1.7944,0;
Duplicates	CHEMBL103549_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p0.sdf