CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102548_p0 (2691)

Formula C₁₅H₂₂N₄O₂S

MW 322.42

InChIKey UWHVVRIUSATDPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

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 1.05

logP 2.2695

PSA 76.82

MR 95.5394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.3621

PM7_Total_Energy_ev -3650.50006

PM7_Electronic_Energy_ev -27797.14411

PM7_Dipole_Debye 6.32662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 338.75

PM7_COSMO_Volue_cubic_ang 382.91

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.12806130128672

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

SMILES c1cc2c(cc1CN3CCNS3(=O)=O)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(cc2)CN1CCNS1(=O)=O)C

InChI 1/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3

InChI_3D 1S/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,13,9,15,10,3,4,14,6,7,5,8,16,17,19,18,20,21,22/E:(1,2)(20,21)/CRV:22.6/rA:44cCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9;s10s14;s11s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/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;-2.8139,-2.2096,0;-1.8349,-1.9986,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-3.314,-1.3438,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-3.4613,-.0124,0;-2.1526,.2717,0;-2.6493,-.5962,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.6584,-2.6849,0;-3.2704,-2.4135,0;-1.3349,-1.998,0;-1.7816,-2.4958,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-3.8115,-1.2931,0;

Duplicates CHEMBL102548_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p0.sdf

Formula	C₁₅H₂₂N₄O₂S
MW	322.42
InChIKey	UWHVVRIUSATDPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
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	1.05
logP	2.2695
PSA	76.82
MR	95.5394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.3621
PM7_Total_Energy_ev	-3650.50006
PM7_Electronic_Energy_ev	-27797.14411
PM7_Dipole_Debye	6.32662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	338.75
PM7_COSMO_Volue_cubic_ang	382.91
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.12806130128672
OPENEYE_Name	2-[5-[[(2~{S})-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1cc2c(cc1CN3CCNS3(=O)=O)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(cc2)CN1CCNS1(=O)=O)C
InChI	1/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3
InChI_3D	1S/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,13,9,15,10,3,4,14,6,7,5,8,16,17,19,18,20,21,22/E:(1,2)(20,21)/CRV:22.6/rA:44cCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9;s10s14;s11s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/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;-2.8139,-2.2096,0;-1.8349,-1.9986,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;2.6938,1.3169,0;-3.314,-1.3438,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-3.4613,-.0124,0;-2.1526,.2717,0;-2.6493,-.5962,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.6584,-2.6849,0;-3.2704,-2.4135,0;-1.3349,-1.998,0;-1.7816,-2.4958,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-3.8115,-1.2931,0;
Duplicates	CHEMBL102548_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p0.sdf