CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103549_p7 (3653)

Formula C₁₆H₂₅N₄O₂S

MW 337.46

InChIKey MOHPWFHMJJUUSV-ZXQVBGLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 0.8949

PSA 78.02

MR 101.604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.23299

PM7_Total_Energy_ev -3808.2491

PM7_Electronic_Energy_ev -31387.11424

PM7_Dipole_Debye 10.18791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -3.296

PM7_COSMO_Area_square_ang 337.44

PM7_COSMO_Volue_cubic_ang 412.01

PM7_Electron_Affinity_ev 3.296

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -7.0995

PM7_Electronigativity_ev 7.0995

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 6.625857795451558

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

SMILES c1cc2c(cc1CCN3CCNS3(=O)=O)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(CCN1CCNS1(=O)=O)cc2)C

InChI 1/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3/p+1/fC16H25N4O2S/h19H/q+1

InChI_3D 1S/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,13,14,9,16,15,10,3,4,6,7,5,8,17,18,20,19,21,22,23/E:(1,2)(21,22)/F:m/E:m/CRV:23.6/rA:48cCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s6;s7;s13;s14;s4s8;s9;s10s15;s11s12s16;;;s18s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;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;-3.6792,-2.7109,0;-2.7002,-2.4999,0;4.5718,-2.8567,0;3.9297,-4.1168,0;-.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;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;-.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;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-4.6768,-1.7944,0;3.1452,-3.3202,0;

Duplicates CHEMBL103549_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p7.sdf

Formula	C₁₆H₂₅N₄O₂S
MW	337.46
InChIKey	MOHPWFHMJJUUSV-ZXQVBGLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	0.8949
PSA	78.02
MR	101.604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.23299
PM7_Total_Energy_ev	-3808.2491
PM7_Electronic_Energy_ev	-31387.11424
PM7_Dipole_Debye	10.18791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-3.296
PM7_COSMO_Area_square_ang	337.44
PM7_COSMO_Volue_cubic_ang	412.01
PM7_Electron_Affinity_ev	3.296
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-7.0995
PM7_Electronigativity_ev	7.0995
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	6.625857795451558
OPENEYE_Name	2-[5-[2-[(2~{S})-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1CCN3CCNS3(=O)=O)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(CCN1CCNS1(=O)=O)cc2)C
InChI	1/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3/p+1/fC16H25N4O2S/h19H/q+1
InChI_3D	1S/C16H24N4O2S/c1-19(2)8-6-14-12-17-16-4-3-13(11-15(14)16)5-9-20-10-7-18-23(20,21)22/h3-4,11-12,17-18H,5-10H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,13,14,9,16,15,10,3,4,6,7,5,8,17,18,20,19,21,22,23/E:(1,2)(21,22)/F:m/E:m/CRV:23.6/rA:48cCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s6;s7;s13;s14;s4s8;s9;s10s15;s11s12s16;;;s18s19d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;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;-3.6792,-2.7109,0;-2.7002,-2.4999,0;4.5718,-2.8567,0;3.9297,-4.1168,0;-.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;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;-.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;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-4.6768,-1.7944,0;3.1452,-3.3202,0;
Duplicates	CHEMBL103549_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103549_p7.sdf