CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103205_p7 (3314)

Formula C₁₆H₂₅N₄O₂S

MW 337.46

InChIKey WZBIUWCSTCPAEF-RMSTXDFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 0.8037

PSA 69.23

MR 101.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.42438

PM7_Total_Energy_ev -3808.11436

PM7_Electronic_Energy_ev -31458.72131

PM7_Dipole_Debye 13.02772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.969

PM7_LUMO_Energy_ev -3.349

PM7_COSMO_Area_square_ang 339.24

PM7_COSMO_Volue_cubic_ang 410.72

PM7_Electron_Affinity_ev 3.349

PM7_Ionization_Energy_ev 10.969

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -7.159

PM7_Electronigativity_ev 7.159

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 6.725889895013124

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

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

Canonical_SMILES C[NH+](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/p+1/fC16H25N4O2S/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:23.6/rA:48cCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.5718,-2.8567,0;3.9297,-4.1168,0;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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;

Duplicates CHEMBL103205_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p7.sdf

Formula	C₁₆H₂₅N₄O₂S
MW	337.46
InChIKey	WZBIUWCSTCPAEF-RMSTXDFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	0.8037
PSA	69.23
MR	101.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.42438
PM7_Total_Energy_ev	-3808.11436
PM7_Electronic_Energy_ev	-31458.72131
PM7_Dipole_Debye	13.02772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.969
PM7_LUMO_Energy_ev	-3.349
PM7_COSMO_Area_square_ang	339.24
PM7_COSMO_Volue_cubic_ang	410.72
PM7_Electron_Affinity_ev	3.349
PM7_Ionization_Energy_ev	10.969
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-7.159
PM7_Electronigativity_ev	7.159
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	6.725889895013124
OPENEYE_Name	dimethyl-[2-[5-[[(2~{S},5~{S})-5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1cc2c(cc1CN3CCN(S3(=O)=O)C)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC16H25N4O2S/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:23.6/rA:48cCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.5718,-2.8567,0;3.9297,-4.1168,0;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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;
Duplicates	CHEMBL103205_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103205_p7.sdf