CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102548_p7 (2692)

Formula C₁₅H₂₃N₄O₂S

MW 323.43

InChIKey UWHVVRIUSATDPT-VKJBWMEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

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 1.05

logP 0.8524

PSA 78.02

MR 96.7971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.65849

PM7_Total_Energy_ev -3658.1451

PM7_Electronic_Energy_ev -28791.49885

PM7_Dipole_Debye 13.35267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.103

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 330.07

PM7_COSMO_Volue_cubic_ang 383.11

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 11.103

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -7.2875

PM7_Electronigativity_ev 7.2875

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 6.9594622264447645

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

SMILES c1cc2c(cc1CN3CCNS3(=O)=O)c(c[nH]2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)CN1CCNS1(=O)=O)C

InChI 1/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1/fC15H23N4O2S/h18H/q+1

InChI_3D 1S/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,13,9,15,10,3,4,14,6,7,5,8,16,17,19,18,20,21,22/E:(1,2)(20,21)/F:m/E:m/CRV:22.6/rA:45cCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9;s10s14;s11s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/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;-2.8139,-2.2096,0;-1.8349,-1.9986,0;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;-3.314,-1.3438,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-3.4613,-.0124,0;-2.1526,.2717,0;-2.6493,-.5962,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.6584,-2.6849,0;-3.2704,-2.4135,0;-1.3349,-1.998,0;-1.7816,-2.4958,0;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;-3.8115,-1.2931,0;3.1452,-3.3202,0;

Duplicates CHEMBL102548_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p7.sdf

Formula	C₁₅H₂₃N₄O₂S
MW	323.43
InChIKey	UWHVVRIUSATDPT-VKJBWMEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
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	1.05
logP	0.8524
PSA	78.02
MR	96.7971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.65849
PM7_Total_Energy_ev	-3658.1451
PM7_Electronic_Energy_ev	-28791.49885
PM7_Dipole_Debye	13.35267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.103
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	330.07
PM7_COSMO_Volue_cubic_ang	383.11
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	11.103
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-7.2875
PM7_Electronigativity_ev	7.2875
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	6.9594622264447645
OPENEYE_Name	2-[5-[[(2~{S})-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1CN3CCNS3(=O)=O)c(c[nH]2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)CN1CCNS1(=O)=O)C
InChI	1/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1/fC15H23N4O2S/h18H/q+1
InChI_3D	1S/C15H22N4O2S/c1-18(2)7-5-13-10-16-15-4-3-12(9-14(13)15)11-19-8-6-17-22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,13,9,15,10,3,4,14,6,7,5,8,16,17,19,18,20,21,22/E:(1,2)(20,21)/F:m/E:m/CRV:22.6/rA:45cCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9;s10s14;s11s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/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;-2.8139,-2.2096,0;-1.8349,-1.9986,0;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;-3.314,-1.3438,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-3.4613,-.0124,0;-2.1526,.2717,0;-2.6493,-.5962,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.6584,-2.6849,0;-3.2704,-2.4135,0;-1.3349,-1.998,0;-1.7816,-2.4958,0;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;-3.8115,-1.2931,0;3.1452,-3.3202,0;
Duplicates	CHEMBL102548_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102548_p7.sdf