CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188732_s0 (103030)

Formula C₁₄H₁₈N₂O₃S

MW 294.37

InChIKey YVPCRVMPLVYFNY-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.3286

PSA 103.73

MR 86.3904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.9636

PM7_Total_Energy_ev -3398.32945

PM7_Electronic_Energy_ev -23364.44433

PM7_Dipole_Debye 0.90545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 314.13

PM7_COSMO_Volue_cubic_ang 352.1

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.4107022601203822

OPENEYE_Name (3~{S},6~{R})-3-[(4-hydroxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione

SMILES c1cc(ccc1CC2C(=O)NC(C(=O)N2)CCSC)O

Canonical_SMILES CSCC[C@H]1NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O

InChI 1/C14H18N2O3S/c1-20-7-6-11-13(18)16-12(14(19)15-11)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8H2,1H3,(H,15,19)(H,16,18)/f/h15-16H

InChI_3D 1S/C14H18N2O3S/c1-20-7-6-11-13(18)16-12(14(19)15-11)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,13,14,12,5,6,10,9,8,7,16,15,19,18,17,20/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s5s9;s10;s13;s8s9;s7s10;d7;d8;s6;s11s14;s1;s2;s3;s4;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;3.3766,5.4623,0;-.5955,-1.6456,0;2.3397,2.6472,0;2.6853,3.5856,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-1.9602,-5.4166,0;3.0309,4.524,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-.4925,.0864,0;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;2.8089,2.4744,0;1.8705,2.8201,0;3.1545,3.4128,0;2.2161,3.7584,0;.8674,-.9976,0;.8674,2.0126,0;-1.6381,-5.7991,0;

Duplicates ChEBI188732_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188732_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188732_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188732_s0.sdf

Formula	C₁₄H₁₈N₂O₃S
MW	294.37
InChIKey	YVPCRVMPLVYFNY-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.3286
PSA	103.73
MR	86.3904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.9636
PM7_Total_Energy_ev	-3398.32945
PM7_Electronic_Energy_ev	-23364.44433
PM7_Dipole_Debye	0.90545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	314.13
PM7_COSMO_Volue_cubic_ang	352.1
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.4107022601203822
OPENEYE_Name	(3~{S},6~{R})-3-[(4-hydroxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILES	c1cc(ccc1CC2C(=O)NC(C(=O)N2)CCSC)O
Canonical_SMILES	CSCC[C@H]1NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O
InChI	1/C14H18N2O3S/c1-20-7-6-11-13(18)16-12(14(19)15-11)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8H2,1H3,(H,15,19)(H,16,18)/f/h15-16H
InChI_3D	1S/C14H18N2O3S/c1-20-7-6-11-13(18)16-12(14(19)15-11)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,13,14,12,5,6,10,9,8,7,16,15,19,18,17,20/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s5s9;s10;s13;s8s9;s7s10;d7;d8;s6;s11s14;s1;s2;s3;s4;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;3.3766,5.4623,0;-.5955,-1.6456,0;2.3397,2.6472,0;2.6853,3.5856,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-1.9602,-5.4166,0;3.0309,4.524,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-.4925,.0864,0;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;2.8089,2.4744,0;1.8705,2.8201,0;3.1545,3.4128,0;2.2161,3.7584,0;.8674,-.9976,0;.8674,2.0126,0;-1.6381,-5.7991,0;
Duplicates	ChEBI188732_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188732_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188732_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188732_s0.sdf