CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5385 (2284)

Formula C₁₃H₁₄N₂O₄S₂

MW 326.38

InChIKey FIVPIPIDMRVLAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.4279

PSA 131.68

MR 86.8046

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.9375

PM7_Total_Energy_ev -3692.07317

PM7_Electronic_Energy_ev -27387.06794

PM7_Dipole_Debye 3.19541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.952

PM7_COSMO_Area_square_ang 279.83

PM7_COSMO_Volue_cubic_ang 339.98

PM7_Electron_Affinity_ev 1.952

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -5.525

PM7_Electronigativity_ev 5.525

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 4.271707948502659

OPENEYE_Name (1~{R},7~{S},8~{S},11~{R})-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.0^{1,9}.0^{3,8}]pentadeca-3,5-diene-10,14-dione

SMILES C1=CC(C2C(=C1)CC34N2C(=O)C(N(C3=O)C)(SS4)CO)O

Canonical_SMILES OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C

InChI 1/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3

InChI_3D 1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1

AuxInfo 1/0/N:12,1,2,3,7,13,4,8,9,5,6,10,11,15,14,19,18,16,17,20,21/rA:35cCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s4;s3;s4s8;s5s7;s6;;s11;s6s9s10;s5s11s12;d5;d6;s8;s13;s10;s11s20;s1;s2;s3;s7;s7;s8;s9;s12;s12;s12;s13;s13;s18;s19;/rC:;1.3723,-.1462,0;-.5607,1.2579,0;2.1736,.9692,0;5.0393,3.1686,0;2.6294,4.5648,0;3.5495,1.1132,0;.2506,2.3695,0;1.6128,2.227,0;3.8365,2.4676,0;3.8343,5.27,0;5.9068,5.0622,0;3.8343,6.27,0;2.637,3.1591,0;5.0393,4.5648,0;5.9063,2.6704,0;1.7606,5.0599,0;-.6476,2.809,0;3.8343,7.27,0;4.5827,3.1334,0;4.6108,4.5296,0;-.2941,-.4044,0;1.5766,-.6026,0;-1.0579,1.3106,0;4.0468,1.0611,0;3.5495,.6132,0;.3886,2.8501,0;1.4569,2.7021,0;5.6581,5.496,0;6.1555,4.6285,0;6.3405,5.311,0;3.3343,6.27,0;4.3343,6.27,0;-1.0625,2.53,0;3.4012,7.52,0;

Duplicates ChEBI5385

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5385.sdf

Formula	C₁₃H₁₄N₂O₄S₂
MW	326.38
InChIKey	FIVPIPIDMRVLAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.4279
PSA	131.68
MR	86.8046
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.9375
PM7_Total_Energy_ev	-3692.07317
PM7_Electronic_Energy_ev	-27387.06794
PM7_Dipole_Debye	3.19541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.952
PM7_COSMO_Area_square_ang	279.83
PM7_COSMO_Volue_cubic_ang	339.98
PM7_Electron_Affinity_ev	1.952
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-5.525
PM7_Electronigativity_ev	5.525
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	4.271707948502659
OPENEYE_Name	(1~{R},7~{S},8~{S},11~{R})-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.0^{1,9}.0^{3,8}]pentadeca-3,5-diene-10,14-dione
SMILES	C1=CC(C2C(=C1)CC34N2C(=O)C(N(C3=O)C)(SS4)CO)O
Canonical_SMILES	OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C
InChI	1/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3
InChI_3D	1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
AuxInfo	1/0/N:12,1,2,3,7,13,4,8,9,5,6,10,11,15,14,19,18,16,17,20,21/rA:35cCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s4;s3;s4s8;s5s7;s6;;s11;s6s9s10;s5s11s12;d5;d6;s8;s13;s10;s11s20;s1;s2;s3;s7;s7;s8;s9;s12;s12;s12;s13;s13;s18;s19;/rC:;1.3723,-.1462,0;-.5607,1.2579,0;2.1736,.9692,0;5.0393,3.1686,0;2.6294,4.5648,0;3.5495,1.1132,0;.2506,2.3695,0;1.6128,2.227,0;3.8365,2.4676,0;3.8343,5.27,0;5.9068,5.0622,0;3.8343,6.27,0;2.637,3.1591,0;5.0393,4.5648,0;5.9063,2.6704,0;1.7606,5.0599,0;-.6476,2.809,0;3.8343,7.27,0;4.5827,3.1334,0;4.6108,4.5296,0;-.2941,-.4044,0;1.5766,-.6026,0;-1.0579,1.3106,0;4.0468,1.0611,0;3.5495,.6132,0;.3886,2.8501,0;1.4569,2.7021,0;5.6581,5.496,0;6.1555,4.6285,0;6.3405,5.311,0;3.3343,6.27,0;4.3343,6.27,0;-1.0625,2.53,0;3.4012,7.52,0;
Duplicates	ChEBI5385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5385.sdf