CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03353_p0 (3637)

Formula C₁₀H₁₇N₃O₂S

MW 243.32

InChIKey WWVANQJRLPIHNS-LQQNEYPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

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 -1.24

logP 0.8666

PSA 113.01

MR 71.7539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.87799

PM7_Total_Energy_ev -2784.101

PM7_Electronic_Energy_ev -17446.47127

PM7_Dipole_Debye 5.67323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 267.83

PM7_COSMO_Volue_cubic_ang 287.51

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.1508121548584187

OPENEYE_Name 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-amino-3~{a},4,6,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoic acid

SMILES C1(=NC2C(N1)CSC2CCCCC(=O)O)N

Canonical_SMILES NC1=N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)O

InChI 1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/f/h12,14H,11H2

InChI_3D 1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1

AuxInfo 1/1/N:10,9,8,7,3,5,6,2,4,1,13,12,11,14,15,16/E:(14,15)/F:10,9,8,7,3,5,6,2,4,1,13,12,11,15,14,16/rA:33cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s6;s7;s8s9;d1s4;s1s5;s1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s15;/rC:;7.4561,-3.7232,0;2.4996,.8041,0;1.5367,-.5072,0;1.5413,.4928,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5842,-.8118,0;.5916,.8063,0;-1,.0046,0;7.451,-4.7232,0;8.3247,-3.2277,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5343,-1.0072,0;1.5425,.9928,0;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;-1.252,-.4272,0;-1.248,.4388,0;8.7564,-3.4799,0;

Duplicates DB03353_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p0.sdf

Formula	C₁₀H₁₇N₃O₂S
MW	243.32
InChIKey	WWVANQJRLPIHNS-LQQNEYPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
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	-1.24
logP	0.8666
PSA	113.01
MR	71.7539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.87799
PM7_Total_Energy_ev	-2784.101
PM7_Electronic_Energy_ev	-17446.47127
PM7_Dipole_Debye	5.67323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	267.83
PM7_COSMO_Volue_cubic_ang	287.51
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.1508121548584187
OPENEYE_Name	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-amino-3~{a},4,6,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILES	C1(=NC2C(N1)CSC2CCCCC(=O)O)N
Canonical_SMILES	NC1=N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)O
InChI	1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/f/h12,14H,11H2
InChI_3D	1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1
AuxInfo	1/1/N:10,9,8,7,3,5,6,2,4,1,13,12,11,14,15,16/E:(14,15)/F:10,9,8,7,3,5,6,2,4,1,13,12,11,15,14,16/rA:33cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s6;s7;s8s9;d1s4;s1s5;s1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s15;/rC:;7.4561,-3.7232,0;2.4996,.8041,0;1.5367,-.5072,0;1.5413,.4928,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5842,-.8118,0;.5916,.8063,0;-1,.0046,0;7.451,-4.7232,0;8.3247,-3.2277,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5343,-1.0072,0;1.5425,.9928,0;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;-1.252,-.4272,0;-1.248,.4388,0;8.7564,-3.4799,0;
Duplicates	DB03353_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p0.sdf