CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103205_p0 (3313)

Formula C₁₆H₂₄N₄O₂S

MW 336.45

InChIKey WZBIUWCSTCPAEF-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.2208

PSA 68.03

MR 100.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.1268

PM7_Total_Energy_ev -3800.41471

PM7_Electronic_Energy_ev -30405.09885

PM7_Dipole_Debye 3.32685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 344.79

PM7_COSMO_Volue_cubic_ang 415.48

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.0820349878934623

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

SMILES c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C)C

InChI 1/C16H24N4O2S/c1-18(2)7-6-14-11-17-16-5-4-13(10-15(14)16)12-20-9-8-19(3)23(20,21)22/h4-5,10-11,17H,6-9,12H2,1-3H3

InChI_3D 1S/C16H24N4O2S/c1-18(2)7-6-14-11-17-16-5-4-13(10-15(14)16)12-20-9-8-19(3)23(20,21)22/h4-5,10-11,17H,6-9,12H2,1-3H3

AuxInfo 1/0/N:12,13,11,1,2,14,16,9,10,3,4,15,6,7,5,8,17,20,18,19,21,22,23/E:(1,2)(21,22)/CRV:23.6/rA:47cCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;;s7;s6;s14;s4s8;s9s11;s10s15;s12s13s16;;;s18s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;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;-2.8144,-2.2063,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-3.425,-3.5764,0;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;

Duplicates CHEMBL103205_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p0.sdf

Formula	C₁₆H₂₄N₄O₂S
MW	336.45
InChIKey	WZBIUWCSTCPAEF-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.2208
PSA	68.03
MR	100.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.1268
PM7_Total_Energy_ev	-3800.41471
PM7_Electronic_Energy_ev	-30405.09885
PM7_Dipole_Debye	3.32685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	344.79
PM7_COSMO_Volue_cubic_ang	415.48
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.0820349878934623
OPENEYE_Name	~{N},~{N}-dimethyl-2-[5-[[(2~{S},5~{S})-5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C)C
InChI	1/C16H24N4O2S/c1-18(2)7-6-14-11-17-16-5-4-13(10-15(14)16)12-20-9-8-19(3)23(20,21)22/h4-5,10-11,17H,6-9,12H2,1-3H3
InChI_3D	1S/C16H24N4O2S/c1-18(2)7-6-14-11-17-16-5-4-13(10-15(14)16)12-20-9-8-19(3)23(20,21)22/h4-5,10-11,17H,6-9,12H2,1-3H3
AuxInfo	1/0/N:12,13,11,1,2,14,16,9,10,3,4,15,6,7,5,8,17,20,18,19,21,22,23/E:(1,2)(21,22)/CRV:23.6/rA:47cCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;;s7;s6;s14;s4s8;s9s11;s10s15;s12s13s16;;;s18s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;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;-2.8144,-2.2063,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-1.7328,-2.9964,0;-.8352,-2.0025,0;-1.8352,-2.0016,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.6516,-.9704,0;-3.7207,-1.6363,0;-2.3973,-.164,0;-3.0513,-.3038,0;-2.7648,-3.3232,0;-3.6782,-2.9162,0;-3.425,-3.5764,0;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;
Duplicates	CHEMBL103205_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p0.sdf