CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103371_p0 (3476)

Formula C₁₇H₂₆N₄O₂S

MW 350.48

InChIKey CAYIRJBJYNSWEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

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 1.61

logP 2.2633

PSA 68.03

MR 105.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.29098

PM7_Total_Energy_ev -3950.38434

PM7_Electronic_Energy_ev -33257.66109

PM7_Dipole_Debye 3.63791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 341.9

PM7_COSMO_Volue_cubic_ang 433.45

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.1625

PM7_Electronigativity_ev 4.1625

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.1004250515213965

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

SMILES c1cc2c(cc1CCN3CCN(S3(=O)=O)C)c(c[nH]2)CCN(C)C

Canonical_SMILES CN(CCc1c[nH]c2c1cc(CCN1CCN(S1(=O)=O)C)cc2)C

InChI 1/C17H26N4O2S/c1-19(2)8-7-15-13-18-17-5-4-14(12-16(15)17)6-9-21-11-10-20(3)24(21,22)23/h4-5,12-13,18H,6-11H2,1-3H3

InChI_3D 1S/C17H26N4O2S/c1-19(2)8-7-15-13-18-17-5-4-14(12-16(15)17)6-9-21-11-10-20(3)24(21,22)23/h4-5,12-13,18H,6-11H2,1-3H3

AuxInfo 1/0/N:12,13,11,1,2,14,15,17,16,9,10,3,4,6,7,5,8,18,21,19,20,22,23,24/E:(1,2)(22,23)/CRV:24.6/rA:50cCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;;s6;s7;s14;s15;s4s8;s9s11;s10s16;s12s13s17;;;s19s20d22d23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;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;-5.1742,-1.7438,0;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;-5.2248,-2.2412,0;-5.1236,-1.2463,0;-5.6716,-1.6931,0;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;

Duplicates CHEMBL103371_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103371_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103371_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103371_p0.sdf

Formula	C₁₇H₂₆N₄O₂S
MW	350.48
InChIKey	CAYIRJBJYNSWEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
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	1.61
logP	2.2633
PSA	68.03
MR	105.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.29098
PM7_Total_Energy_ev	-3950.38434
PM7_Electronic_Energy_ev	-33257.66109
PM7_Dipole_Debye	3.63791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	341.9
PM7_COSMO_Volue_cubic_ang	433.45
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.1625
PM7_Electronigativity_ev	4.1625
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.1004250515213965
OPENEYE_Name	~{N},~{N}-dimethyl-2-[5-[2-[(2~{S},5~{S})-5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl]-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc2c(cc1CCN3CCN(S3(=O)=O)C)c(c[nH]2)CCN(C)C
Canonical_SMILES	CN(CCc1c[nH]c2c1cc(CCN1CCN(S1(=O)=O)C)cc2)C
InChI	1/C17H26N4O2S/c1-19(2)8-7-15-13-18-17-5-4-14(12-16(15)17)6-9-21-11-10-20(3)24(21,22)23/h4-5,12-13,18H,6-11H2,1-3H3
InChI_3D	1S/C17H26N4O2S/c1-19(2)8-7-15-13-18-17-5-4-14(12-16(15)17)6-9-21-11-10-20(3)24(21,22)23/h4-5,12-13,18H,6-11H2,1-3H3
AuxInfo	1/0/N:12,13,11,1,2,14,15,17,16,9,10,3,4,6,7,5,8,18,21,19,20,22,23,24/E:(1,2)(22,23)/CRV:24.6/rA:50cCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;;s6;s7;s14;s15;s4s8;s9s11;s10s16;s12s13s17;;;s19s20d22d23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;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;-5.1742,-1.7438,0;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;-5.2248,-2.2412,0;-5.1236,-1.2463,0;-5.6716,-1.6931,0;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;
Duplicates	CHEMBL103371_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103371_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103371_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103371_p0.sdf