CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190624 (104554)

Formula C₁₆H₁₉NO₃S₂

MW 337.45

InChIKey CDGLPVHXOWWRTK-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.8208

PSA 102.07

MR 91.2287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.36634

PM7_Total_Energy_ev -3646.36536

PM7_Electronic_Energy_ev -26982.58662

PM7_Dipole_Debye 4.06827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 328.84

PM7_COSMO_Volue_cubic_ang 409

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.6946143290794202

OPENEYE_Name ~{N}-[2-(2-furylmethylsulfanyl)ethyl]-2-(3-methoxyphenyl)sulfanyl-acetamide

SMILES c1cc(cc(c1)SCC(=O)NCCSCc2ccco2)OC

Canonical_SMILES COc1cccc(c1)SCC(=O)NCCSCc1ccco1

InChI 1/C16H19NO3S2/c1-19-13-4-2-6-15(10-13)22-12-16(18)17-7-9-21-11-14-5-3-8-20-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H19NO3S2/c1-19-13-4-2-6-15(10-13)22-12-16(18)17-7-9-21-11-14-5-3-8-20-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,17,18)

AuxInfo 1/1/N:12,1,2,3,5,4,15,7,16,6,13,14,8,10,9,11,17,18,20,19,22,21/F:m/rA:41nCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;;s10;s11;;s15;s11s15;d11;s7s10;s8s12;s9s14;s13s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:8.3935,5.0742,0;;9.346,5.3792,0;8.1832,4.0913,0;1.0015,0,0;9.8798,3.7282,0;-.3065,.9518,0;10.0901,4.7111,0;8.9252,3.4133,0;1.3133,.9518,0;6.8129,1.82,0;11.249,5.9983,0;2.2648,1.2595,0;7.7644,2.1277,0;5.1193,2.1825,0;4.1678,1.8749,0;6.0707,2.4902,0;6.6037,.8422,0;.5008,1.5426,0;11.0412,5.0202,0;8.7159,2.4354,0;3.2163,1.5672,0;8.0229,5.4098,0;-.2944,-.4041,0;9.4506,5.8681,0;7.707,3.9388,0;1.2949,-.4049,0;10.2518,3.3942,0;-.7821,1.1061,0;10.7599,6.1023,0;11.7381,5.8944,0;11.353,6.4874,0;2.4186,.7837,0;2.1109,1.7352,0;7.9183,1.652,0;7.6106,2.6035,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;6.1754,2.9791,0;

Duplicates ChEBI190624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190624.sdf

Formula	C₁₆H₁₉NO₃S₂
MW	337.45
InChIKey	CDGLPVHXOWWRTK-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.8208
PSA	102.07
MR	91.2287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.36634
PM7_Total_Energy_ev	-3646.36536
PM7_Electronic_Energy_ev	-26982.58662
PM7_Dipole_Debye	4.06827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	328.84
PM7_COSMO_Volue_cubic_ang	409
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.6946143290794202
OPENEYE_Name	~{N}-[2-(2-furylmethylsulfanyl)ethyl]-2-(3-methoxyphenyl)sulfanyl-acetamide
SMILES	c1cc(cc(c1)SCC(=O)NCCSCc2ccco2)OC
Canonical_SMILES	COc1cccc(c1)SCC(=O)NCCSCc1ccco1
InChI	1/C16H19NO3S2/c1-19-13-4-2-6-15(10-13)22-12-16(18)17-7-9-21-11-14-5-3-8-20-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H19NO3S2/c1-19-13-4-2-6-15(10-13)22-12-16(18)17-7-9-21-11-14-5-3-8-20-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,17,18)
AuxInfo	1/1/N:12,1,2,3,5,4,15,7,16,6,13,14,8,10,9,11,17,18,20,19,22,21/F:m/rA:41nCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;;s10;s11;;s15;s11s15;d11;s7s10;s8s12;s9s14;s13s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:8.3935,5.0742,0;;9.346,5.3792,0;8.1832,4.0913,0;1.0015,0,0;9.8798,3.7282,0;-.3065,.9518,0;10.0901,4.7111,0;8.9252,3.4133,0;1.3133,.9518,0;6.8129,1.82,0;11.249,5.9983,0;2.2648,1.2595,0;7.7644,2.1277,0;5.1193,2.1825,0;4.1678,1.8749,0;6.0707,2.4902,0;6.6037,.8422,0;.5008,1.5426,0;11.0412,5.0202,0;8.7159,2.4354,0;3.2163,1.5672,0;8.0229,5.4098,0;-.2944,-.4041,0;9.4506,5.8681,0;7.707,3.9388,0;1.2949,-.4049,0;10.2518,3.3942,0;-.7821,1.1061,0;10.7599,6.1023,0;11.7381,5.8944,0;11.353,6.4874,0;2.4186,.7837,0;2.1109,1.7352,0;7.9183,1.652,0;7.6106,2.6035,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;6.1754,2.9791,0;
Duplicates	ChEBI190624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190624.sdf