CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103854_p0 (3969)

Formula C₁₄H₂₀N₄O₂S

MW 308.4

InChIKey FLHNKTVKQJBVRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.3182

PSA 90.81

MR 90.6381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.11511

PM7_Total_Energy_ev -3500.93275

PM7_Electronic_Energy_ev -25713.98848

PM7_Dipole_Debye 8.622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 318.98

PM7_COSMO_Volue_cubic_ang 364.02

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.3538175511935053

OPENEYE_Name 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

Canonical_SMILES NCCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C

InChI 1/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3

InChI_3D 1S/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3

AuxInfo 1/0/N:11,1,2,12,14,9,10,3,4,13,6,7,5,8,18,15,16,17,19,20,21/E:(19,20)/CRV:21.6/rA:41cCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;s7;s6;s12;s4s8;s9s11;s10s13;s14;;;s16s17d19d20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;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;2.5272,-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;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates CHEMBL103854_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p0.sdf

Formula	C₁₄H₂₀N₄O₂S
MW	308.4
InChIKey	FLHNKTVKQJBVRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.3182
PSA	90.81
MR	90.6381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.11511
PM7_Total_Energy_ev	-3500.93275
PM7_Electronic_Energy_ev	-25713.98848
PM7_Dipole_Debye	8.622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	318.98
PM7_COSMO_Volue_cubic_ang	364.02
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.3538175511935053
OPENEYE_Name	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
Canonical_SMILES	NCCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C
InChI	1/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3
InChI_3D	1S/C14H20N4O2S/c1-17-6-7-18(21(17,19)20)10-11-2-3-14-13(8-11)12(4-5-15)9-16-14/h2-3,8-9,16H,4-7,10,15H2,1H3
AuxInfo	1/0/N:11,1,2,12,14,9,10,3,4,13,6,7,5,8,18,15,16,17,19,20,21/E:(19,20)/CRV:21.6/rA:41cCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;s7;s6;s12;s4s8;s9s11;s10s13;s14;;;s16s17d19d20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;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;2.5272,-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;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	CHEMBL103854_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p0.sdf