CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07497 (6948)

Formula C₁₀H₁₆N₂O₂S

MW 228.31

InChIKey ARDNWGMSCXSPBF-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 3

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 0.23

logP 1.5687

PSA 83.5

MR 67.7694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.85888

PM7_Total_Energy_ev -2584.55729

PM7_Electronic_Energy_ev -15828.21598

PM7_Dipole_Debye 6.95452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 254.08

PM7_COSMO_Volue_cubic_ang 274.15

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]pentanal

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

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

InChI 1/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/f/h11-12H

InChI_3D 1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:9,10,7,8,2,3,4,6,5,1,11,12,14,13,15/F:m/rA:31cCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8s9;s1s4;s1s5;d1;d2;s3s6;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;7.4561,-3.7232,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;7.451,-4.7232,0;3.0866,-.0122,0;7.8904,-3.4755,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;.4393,1.2825,0;.4275,-1.2866,0;

Duplicates DB07497

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07497.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07497.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07497.sdf

Formula	C₁₀H₁₆N₂O₂S
MW	228.31
InChIKey	ARDNWGMSCXSPBF-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	3
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	0.23
logP	1.5687
PSA	83.5
MR	67.7694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.85888
PM7_Total_Energy_ev	-2584.55729
PM7_Electronic_Energy_ev	-15828.21598
PM7_Dipole_Debye	6.95452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	254.08
PM7_COSMO_Volue_cubic_ang	274.15
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]pentanal
SMILES	C1(=O)NC2CSC(C2N1)CCCCC=O
Canonical_SMILES	O=CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/f/h11-12H
InChI_3D	1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:9,10,7,8,2,3,4,6,5,1,11,12,14,13,15/F:m/rA:31cCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8s9;s1s4;s1s5;d1;d2;s3s6;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;7.4561,-3.7232,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;7.451,-4.7232,0;3.0866,-.0122,0;7.8904,-3.4755,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;.4393,1.2825,0;.4275,-1.2866,0;
Duplicates	DB07497
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07497.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07497.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07497.sdf