CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177552 (93813)

Formula C₁₃H₁₈N₂O₂S₂

MW 298.42

InChIKey KMGWVOLORMQZAF-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.9747

PSA 118.44

MR 82.5934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.96185

PM7_Total_Energy_ev -3156.40205

PM7_Electronic_Energy_ev -20561.96602

PM7_Dipole_Debye 2.66946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 330.11

PM7_COSMO_Volue_cubic_ang 349.98

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 6.466

PM7_Global_Hardness_ev 3.233

PM7_Global_Softness_ev 0.30931023816888337

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.80825

PM7_Electrophilicity_ev 3.5114792762140428

OPENEYE_Name ~{N}-(5-oxo-4~{H}-dithiolo[4,3-b]pyrrol-6-yl)octanamide

SMILES c1c-2[nH]c(=O)c(c2ss1)NC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)Nc1c2sscc2[nH]c1=O

InChI 1/C13H18N2O2S2/c1-2-3-4-5-6-7-10(16)15-11-12-9(8-18-19-12)14-13(11)17/h8H,2-7H2,1H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H18N2O2S2/c1-2-3-4-5-6-7-10(16)15-11-12-9(8-18-19-12)14-13(11)17/h8H,2-7H2,1H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:7,9,11,13,12,10,8,1,2,6,3,4,5,14,15,17,16,18,19/F:m/rA:37nCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;;s6;s7;s8;s9;s10;s11s12;s2s5;s3s6;d5;d6;s1;s4s18;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:1.8962,-1.6404,0;.9423,-1.3249,0;;.9524,-.3203,0;-.5988,-.807,0;-1.2753,1.172,0;-7.2995,.3301,0;-1.5747,2.1261,0;-6.3454,.6294,0;-2.5288,1.8268,0;-5.3913,.9288,0;-3.483,1.5274,0;-4.4371,1.2281,0;-.0164,-1.6258,0;-.2993,.9541,0;-1.5987,-.7969,0;-1.952,.4357,0;2.491,-.8305,0;1.9045,-.0146,0;2.0482,-2.1167,0;-7.1499,-.147,0;-7.4492,.8072,0;-7.7766,.1804,0;-1.0976,2.2758,0;-1.7243,2.6032,0;-6.4951,1.1065,0;-6.1957,.1524,0;-2.3791,1.3497,0;-2.6785,2.3039,0;-5.5409,1.4058,0;-5.2416,.4517,0;-3.3333,1.0504,0;-3.6326,2.0045,0;-4.5868,1.7052,0;-4.2874,.751,0;-.1757,-2.0998,0;.039,1.3223,0;

Duplicates ChEBI177552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177552.sdf

Formula	C₁₃H₁₈N₂O₂S₂
MW	298.42
InChIKey	KMGWVOLORMQZAF-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.9747
PSA	118.44
MR	82.5934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.96185
PM7_Total_Energy_ev	-3156.40205
PM7_Electronic_Energy_ev	-20561.96602
PM7_Dipole_Debye	2.66946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	330.11
PM7_COSMO_Volue_cubic_ang	349.98
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	6.466
PM7_Global_Hardness_ev	3.233
PM7_Global_Softness_ev	0.30931023816888337
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.80825
PM7_Electrophilicity_ev	3.5114792762140428
OPENEYE_Name	~{N}-(5-oxo-4~{H}-dithiolo[4,3-b]pyrrol-6-yl)octanamide
SMILES	c1c-2[nH]c(=O)c(c2ss1)NC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)Nc1c2sscc2[nH]c1=O
InChI	1/C13H18N2O2S2/c1-2-3-4-5-6-7-10(16)15-11-12-9(8-18-19-12)14-13(11)17/h8H,2-7H2,1H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H18N2O2S2/c1-2-3-4-5-6-7-10(16)15-11-12-9(8-18-19-12)14-13(11)17/h8H,2-7H2,1H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:7,9,11,13,12,10,8,1,2,6,3,4,5,14,15,17,16,18,19/F:m/rA:37nCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;;s6;s7;s8;s9;s10;s11s12;s2s5;s3s6;d5;d6;s1;s4s18;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:1.8962,-1.6404,0;.9423,-1.3249,0;;.9524,-.3203,0;-.5988,-.807,0;-1.2753,1.172,0;-7.2995,.3301,0;-1.5747,2.1261,0;-6.3454,.6294,0;-2.5288,1.8268,0;-5.3913,.9288,0;-3.483,1.5274,0;-4.4371,1.2281,0;-.0164,-1.6258,0;-.2993,.9541,0;-1.5987,-.7969,0;-1.952,.4357,0;2.491,-.8305,0;1.9045,-.0146,0;2.0482,-2.1167,0;-7.1499,-.147,0;-7.4492,.8072,0;-7.7766,.1804,0;-1.0976,2.2758,0;-1.7243,2.6032,0;-6.4951,1.1065,0;-6.1957,.1524,0;-2.3791,1.3497,0;-2.6785,2.3039,0;-5.5409,1.4058,0;-5.2416,.4517,0;-3.3333,1.0504,0;-3.6326,2.0045,0;-4.5868,1.7052,0;-4.2874,.751,0;-.1757,-2.0998,0;.039,1.3223,0;
Duplicates	ChEBI177552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177552.sdf