CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102586_p7 (2731)

Formula C₁₅H₂₃N₄O₂S

MW 323.43

InChIKey YBKXXWBMSIFLCS-QOFMQGJCNA-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 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 0.8524

PSA 81.4

MR 96.7971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.36731

PM7_Total_Energy_ev -3658.84434

PM7_Electronic_Energy_ev -29862.84837

PM7_Dipole_Debye 6.6696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -3.041

PM7_COSMO_Area_square_ang 316.76

PM7_COSMO_Volue_cubic_ang 381.27

PM7_Electron_Affinity_ev 3.041

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -7.2235

PM7_Electronigativity_ev 7.2235

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 6.237770741183502

OPENEYE_Name methyl-[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[NH2+]C

Canonical_SMILES C[NH2+]CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C

InChI 1/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1/fC15H23N4O2S/h16H/q+1

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

AuxInfo 1/1/N:12,11,1,2,13,15,9,10,3,4,14,6,7,5,8,19,16,17,18,20,21,22/E:(20,21)/F:m/E:m/CRV:22.6/rA:45cCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9s11;s10s14;s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;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;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates CHEMBL102586_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p7.sdf

Formula	C₁₅H₂₃N₄O₂S
MW	323.43
InChIKey	YBKXXWBMSIFLCS-QOFMQGJCNA-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	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	0.8524
PSA	81.4
MR	96.7971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.36731
PM7_Total_Energy_ev	-3658.84434
PM7_Electronic_Energy_ev	-29862.84837
PM7_Dipole_Debye	6.6696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-3.041
PM7_COSMO_Area_square_ang	316.76
PM7_COSMO_Volue_cubic_ang	381.27
PM7_Electron_Affinity_ev	3.041
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-7.2235
PM7_Electronigativity_ev	7.2235
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	6.237770741183502
OPENEYE_Name	methyl-[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[NH2+]C
Canonical_SMILES	C[NH2+]CCc1c[nH]c2c1cc(cc2)CN1CCN(S1(=O)=O)C
InChI	1/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1/fC15H23N4O2S/h16H/q+1
InChI_3D	1S/C15H22N4O2S/c1-16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-19-8-7-18(2)22(19,20)21/h3-4,9-10,16-17H,5-8,11H2,1-2H3/p+1
AuxInfo	1/1/N:12,11,1,2,13,15,9,10,3,4,14,6,7,5,8,19,16,17,18,20,21,22/E:(20,21)/F:m/E:m/CRV:22.6/rA:45cCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s9;;;s7;s6;s13;s4s8;s9s11;s10s14;s12s15;;;s17s18d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;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;-3.3167,-1.3417,0;-2.6466,-.5974,0;-3.2215,-3.1197,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;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;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	CHEMBL102586_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102586_p7.sdf