CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01882_p7 (2119)

Formula C₁₀H₁₇N₂O₂S

MW 229.32

InChIKey JPZQHIBHGCCNKS-QWZAENMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP -0.4174

PSA 106.29

MR 62.1937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.90172

PM7_Total_Energy_ev -2591.28216

PM7_Electronic_Energy_ev -16710.4748

PM7_Dipole_Debye 5.54333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.416

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 249.83

PM7_COSMO_Volue_cubic_ang 276.35

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 11.416

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -7.7385

PM7_Electronigativity_ev 7.7385

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 8.141996227056424

OPENEYE_Name [(1~{S})-1-[dihydroxy(2-pyridyl)methyl]-3-methylsulfanyl-propyl]ammonium

SMILES c1ccnc(c1)C(C(CCSC)[NH3+])(O)O

Canonical_SMILES CSCC[C@@H](C(c1ccccn1)(O)O)[NH3+]

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/p+1/fC10H17N2O2S/h11H/q+1

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/p+1/t8-/m0/s1

AuxInfo 1/1/N:6,1,2,3,7,4,8,9,5,10,12,11,13,14,15/E:(13,14)/F:m/E:m/rA:32cCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0725,4.4874,0;3.47,2.995,0;4.3375,3.4925,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;2.1051,3.3651,0;1.2376,2.8676,0;2.2324,1.1326,0;5.205,3.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;2.8512,2.0638,0;2.5388,3.6138,0;1.6713,3.1164,0;.7376,2.8691,0;2.7324,1.1312,0;1.8563,3.7988,0;

Duplicates DB01882_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p7.sdf

Formula	C₁₀H₁₇N₂O₂S
MW	229.32
InChIKey	JPZQHIBHGCCNKS-QWZAENMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	-0.4174
PSA	106.29
MR	62.1937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.90172
PM7_Total_Energy_ev	-2591.28216
PM7_Electronic_Energy_ev	-16710.4748
PM7_Dipole_Debye	5.54333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.416
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	249.83
PM7_COSMO_Volue_cubic_ang	276.35
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	11.416
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-7.7385
PM7_Electronigativity_ev	7.7385
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	8.141996227056424
OPENEYE_Name	[(1~{S})-1-[dihydroxy(2-pyridyl)methyl]-3-methylsulfanyl-propyl]ammonium
SMILES	c1ccnc(c1)C(C(CCSC)[NH3+])(O)O
Canonical_SMILES	CSCC[C@@H](C(c1ccccn1)(O)O)[NH3+]
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/p+1/fC10H17N2O2S/h11H/q+1
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/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,1,2,3,7,4,8,9,5,10,12,11,13,14,15/E:(13,14)/F:m/E:m/rA:32cCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0725,4.4874,0;3.47,2.995,0;4.3375,3.4925,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;2.1051,3.3651,0;1.2376,2.8676,0;2.2324,1.1326,0;5.205,3.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;2.8512,2.0638,0;2.5388,3.6138,0;1.6713,3.1164,0;.7376,2.8691,0;2.7324,1.1312,0;1.8563,3.7988,0;
Duplicates	DB01882_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01882_p7.sdf