CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103854_p7 (3970)

Formula C₁₄H₂₁N₄O₂S

MW 309.41

InChIKey FLHNKTVKQJBVRT-UUGOAPGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 0.9011

PSA 92.43

MR 91.8958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.00633

PM7_Total_Energy_ev -3509.05903

PM7_Electronic_Energy_ev -27568.61483

PM7_Dipole_Debye 6.96791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.476

PM7_LUMO_Energy_ev -3.11

PM7_COSMO_Area_square_ang 300.18

PM7_COSMO_Volue_cubic_ang 357.14

PM7_Electron_Affinity_ev 3.11

PM7_Ionization_Energy_ev 11.476

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -7.293

PM7_Electronigativity_ev 7.293

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 6.357620009562515

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]ethylammonium

SMILES c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CC[NH3+]

Canonical_SMILES [NH3+]CCc1c[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/p+1/fC14H21N4O2S/h15H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:21.6/rA:42cCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHH/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;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;3.4783,-1.1091,0;2.5272,-1.4181,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates CHEMBL103854_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p7.sdf

Formula	C₁₄H₂₁N₄O₂S
MW	309.41
InChIKey	FLHNKTVKQJBVRT-UUGOAPGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	0.9011
PSA	92.43
MR	91.8958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.00633
PM7_Total_Energy_ev	-3509.05903
PM7_Electronic_Energy_ev	-27568.61483
PM7_Dipole_Debye	6.96791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.476
PM7_LUMO_Energy_ev	-3.11
PM7_COSMO_Area_square_ang	300.18
PM7_COSMO_Volue_cubic_ang	357.14
PM7_Electron_Affinity_ev	3.11
PM7_Ionization_Energy_ev	11.476
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-7.293
PM7_Electronigativity_ev	7.293
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	6.357620009562515
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]ethylammonium
SMILES	c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1c[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/p+1/fC14H21N4O2S/h15H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:21.6/rA:42cCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHH/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;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;3.4783,-1.1091,0;2.5272,-1.4181,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	CHEMBL103854_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103854_p7.sdf