CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16615 (5771)

Formula C₁₀H₁₇N₃O₂S

MW 243.32

InChIKey XFLVBMBRLSCJAI-JZMXOKCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.5554

PSA 109.52

MR 70.4768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.27289

PM7_Total_Energy_ev -2785.1195

PM7_Electronic_Energy_ev -17460.16379

PM7_Dipole_Debye 7.80109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 267.98

PM7_COSMO_Volue_cubic_ang 288.82

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.4320541279548396

OPENEYE_Name 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

SMILES C1(=O)NC2CSC(C2N1)CCCCC(=O)N

Canonical_SMILES NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2

InChI 1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/f/h12-13H,11H2

InChI_3D 1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1

AuxInfo 1/1/N:10,9,8,7,3,4,6,2,5,1,13,11,12,15,14,16/F:m/rA:33cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8s9;s1s4;s1s5;s2;d1;d2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:;6.8085,-3.3449,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;5.9451,-2.8405,0;3.3547,-1.3271,0;5.0816,-2.336,0;4.2182,-1.8316,0;.5916,.8063,0;.5842,-.8118,0;7.6771,-2.8494,0;-1,.0046,0;6.8034,-4.3449,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;5.6929,-3.2722,0;6.1973,-2.4087,0;3.607,-.8954,0;3.1025,-1.7589,0;4.8294,-2.7677,0;5.3339,-1.9043,0;4.4704,-1.3999,0;3.966,-2.2633,0;.4393,1.2825,0;.4275,-1.2866,0;7.6797,-2.3494,0;8.1088,-3.1016,0;

Duplicates ChEBI16615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16615.sdf

Formula	C₁₀H₁₇N₃O₂S
MW	243.32
InChIKey	XFLVBMBRLSCJAI-JZMXOKCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.5554
PSA	109.52
MR	70.4768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.27289
PM7_Total_Energy_ev	-2785.1195
PM7_Electronic_Energy_ev	-17460.16379
PM7_Dipole_Debye	7.80109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	267.98
PM7_COSMO_Volue_cubic_ang	288.82
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.4320541279548396
OPENEYE_Name	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
SMILES	C1(=O)NC2CSC(C2N1)CCCCC(=O)N
Canonical_SMILES	NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/f/h12-13H,11H2
InChI_3D	1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1
AuxInfo	1/1/N:10,9,8,7,3,4,6,2,5,1,13,11,12,15,14,16/F:m/rA:33cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8s9;s1s4;s1s5;s2;d1;d2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:;6.8085,-3.3449,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;5.9451,-2.8405,0;3.3547,-1.3271,0;5.0816,-2.336,0;4.2182,-1.8316,0;.5916,.8063,0;.5842,-.8118,0;7.6771,-2.8494,0;-1,.0046,0;6.8034,-4.3449,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;5.6929,-3.2722,0;6.1973,-2.4087,0;3.607,-.8954,0;3.1025,-1.7589,0;4.8294,-2.7677,0;5.3339,-1.9043,0;4.4704,-1.3999,0;3.966,-2.2633,0;.4393,1.2825,0;.4275,-1.2866,0;7.6797,-2.3494,0;8.1088,-3.1016,0;
Duplicates	ChEBI16615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16615.sdf