CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01882_p0 (2118)

Formula C₁₀H₁₆N₂O₂S

MW 228.31

InChIKey JPZQHIBHGCCNKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.9997

PSA 104.67

MR 60.936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.34585

PM7_Total_Energy_ev -2583.93182

PM7_Electronic_Energy_ev -16400.72127

PM7_Dipole_Debye 4.82402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 248.02

PM7_COSMO_Volue_cubic_ang 276.88

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.734606890459364

OPENEYE_Name (2~{S})-2-amino-4-methylsulfanyl-1-(2-pyridyl)butane-1,1-diol

SMILES c1ccnc(c1)C(C(CCSC)N)(O)O

Canonical_SMILES CSCC[C@@H](C(c1ccccn1)(O)O)N

InChI 1/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3

InChI_3D 1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:6,1,2,3,7,4,8,9,5,10,12,11,13,14,15/E:(13,14)/rA:31cCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s9;d4s5;s9;s10;s10;s6s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7231,4.8604,0;4.1206,3.3681,0;4.9881,3.8656,0;3.2531,2.8707,0;2.3856,2.3732,0;0,2.0104,0;2.7557,3.7382,0;1.8882,3.2407,0;2.8831,1.5057,0;5.8556,4.363,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.4744,5.2942,0;6.9718,4.4267,0;7.1569,5.1092,0;3.8719,3.8019,0;4.3693,2.9344,0;5.2368,3.4318,0;4.7394,4.2993,0;3.5018,2.4369,0;3.007,4.1704,0;2.2557,3.7396,0;1.3882,3.2422,0;3.3831,1.5043,0;

Duplicates DB01882_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p0.sdf

Formula	C₁₀H₁₆N₂O₂S
MW	228.31
InChIKey	JPZQHIBHGCCNKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.9997
PSA	104.67
MR	60.936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.34585
PM7_Total_Energy_ev	-2583.93182
PM7_Electronic_Energy_ev	-16400.72127
PM7_Dipole_Debye	4.82402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	248.02
PM7_COSMO_Volue_cubic_ang	276.88
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.734606890459364
OPENEYE_Name	(2~{S})-2-amino-4-methylsulfanyl-1-(2-pyridyl)butane-1,1-diol
SMILES	c1ccnc(c1)C(C(CCSC)N)(O)O
Canonical_SMILES	CSCC[C@@H](C(c1ccccn1)(O)O)N
InChI	1/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3
InChI_3D	1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:6,1,2,3,7,4,8,9,5,10,12,11,13,14,15/E:(13,14)/rA:31cCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s9;d4s5;s9;s10;s10;s6s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7231,4.8604,0;4.1206,3.3681,0;4.9881,3.8656,0;3.2531,2.8707,0;2.3856,2.3732,0;0,2.0104,0;2.7557,3.7382,0;1.8882,3.2407,0;2.8831,1.5057,0;5.8556,4.363,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.4744,5.2942,0;6.9718,4.4267,0;7.1569,5.1092,0;3.8719,3.8019,0;4.3693,2.9344,0;5.2368,3.4318,0;4.7394,4.2993,0;3.5018,2.4369,0;3.007,4.1704,0;2.2557,3.7396,0;1.3882,3.2422,0;3.3831,1.5043,0;
Duplicates	DB01882_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p0.sdf