CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04723_p0 (5052)

Formula C₁₀H₁₃N₃O₂S

MW 239.29

InChIKey YHBCRXAIIVZWEW-SQHIMJRUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 2.0901

PSA 140.5

MR 65.3466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.4477

PM7_Total_Energy_ev -2729.71413

PM7_Electronic_Energy_ev -16739.67477

PM7_Dipole_Debye 4.47496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 255.77

PM7_COSMO_Volue_cubic_ang 283.36

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.615971949221949

OPENEYE_Name (2~{R})-2-(3-guanidinophenyl)-3-sulfanyl-propanoic acid

SMILES c1cc(cc(c1)N=C(N)N)C(C(=O)O)CS

Canonical_SMILES SC[C@H](c1cccc(c1)N=C(N)N)C(=O)O

InChI 1/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/f/h14H,11-12H2

InChI_3D 1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,7,8,12,13,11,14,15,16/E:(11,12)(14,15)/F:1,2,3,4,9,5,6,10,7,8,12,13,11,15,14,16/E:(11,12)/rA:29cCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7s9;s6d8;s8;s8;d7;s7;s9;s1;s2;s3;s4;s9;s9;s10;s12;s12;s13;s13;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2471,-.881,0;-.866,4.2604,0;1.8805,-1.245,0;2.3818,-.3797,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;4.1138,-.3822,0;3.2456,-1.881,0;1.3793,-2.1103,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;-1.7321,3.2604,0;-2.1651,4.0104,0;-1.299,5.5104,0;-.433,5.5104,0;3.6783,-2.1316,0;1.6286,-2.5437,0;

Duplicates DB04723_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p0.sdf

Formula	C₁₀H₁₃N₃O₂S
MW	239.29
InChIKey	YHBCRXAIIVZWEW-SQHIMJRUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	2.0901
PSA	140.5
MR	65.3466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.4477
PM7_Total_Energy_ev	-2729.71413
PM7_Electronic_Energy_ev	-16739.67477
PM7_Dipole_Debye	4.47496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	255.77
PM7_COSMO_Volue_cubic_ang	283.36
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.615971949221949
OPENEYE_Name	(2~{R})-2-(3-guanidinophenyl)-3-sulfanyl-propanoic acid
SMILES	c1cc(cc(c1)N=C(N)N)C(C(=O)O)CS
Canonical_SMILES	SC[C@H](c1cccc(c1)N=C(N)N)C(=O)O
InChI	1/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/f/h14H,11-12H2
InChI_3D	1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,7,8,12,13,11,14,15,16/E:(11,12)(14,15)/F:1,2,3,4,9,5,6,10,7,8,12,13,11,15,14,16/E:(11,12)/rA:29cCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7s9;s6d8;s8;s8;d7;s7;s9;s1;s2;s3;s4;s9;s9;s10;s12;s12;s13;s13;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2471,-.881,0;-.866,4.2604,0;1.8805,-1.245,0;2.3818,-.3797,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;4.1138,-.3822,0;3.2456,-1.881,0;1.3793,-2.1103,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;-1.7321,3.2604,0;-2.1651,4.0104,0;-1.299,5.5104,0;-.433,5.5104,0;3.6783,-2.1316,0;1.6286,-2.5437,0;
Duplicates	DB04723_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p0.sdf