CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03972_p7 (4263)

Formula C₈H₁₀NO₂S

MW 184.23

InChIKey DVFUKUONLVBBEH-XXZLIIPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.3286

PSA 82.4

MR 48.5039

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.79724

PM7_Total_Energy_ev -2063.23039

PM7_Electronic_Energy_ev -11284.64478

PM7_Dipole_Debye 9.1846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.809

PM7_LUMO_Energy_ev -5.25

PM7_COSMO_Area_square_ang 195.39

PM7_COSMO_Volue_cubic_ang 203.36

PM7_Electron_Affinity_ev 5.25

PM7_Ionization_Energy_ev 12.809

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -9.0295

PM7_Electronigativity_ev 9.0295

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 10.786065650218283

OPENEYE_Name [(2~{S},4~{R})-4-hydroxy-4~{H}-1,3-benzoxathiin-2-yl]ammonium

SMILES c1ccc2c(c1)C(SC(O2)[NH3+])O

Canonical_SMILES O[C@@H]1S[C@@H]([NH3+])Oc2c1cccc2

InChI 1/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/p+1/fC8H10NO2S/h9H/q+1

InChI_3D 1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/p+1/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/F:m/rA:22cCCCCCCCCN+OOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;s7;s7s8;s1;s2;s3;s4;s7;s8;s9;s9;s11;s9;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;3.8163,-.9377,0;2.6038,-.4989,0;1.9555,2.276,0;3.4735,1.0079,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.922,1.8959,0;3.9672,.0892,0;4.2862,-.767,0;3.3463,-1.1084,0;2.1247,2.7465,0;3.987,-1.4076,0;

Duplicates DB03972_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p7.sdf

Formula	C₈H₁₀NO₂S
MW	184.23
InChIKey	DVFUKUONLVBBEH-XXZLIIPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.3286
PSA	82.4
MR	48.5039
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.79724
PM7_Total_Energy_ev	-2063.23039
PM7_Electronic_Energy_ev	-11284.64478
PM7_Dipole_Debye	9.1846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.809
PM7_LUMO_Energy_ev	-5.25
PM7_COSMO_Area_square_ang	195.39
PM7_COSMO_Volue_cubic_ang	203.36
PM7_Electron_Affinity_ev	5.25
PM7_Ionization_Energy_ev	12.809
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-9.0295
PM7_Electronigativity_ev	9.0295
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	10.786065650218283
OPENEYE_Name	[(2~{S},4~{R})-4-hydroxy-4~{H}-1,3-benzoxathiin-2-yl]ammonium
SMILES	c1ccc2c(c1)C(SC(O2)[NH3+])O
Canonical_SMILES	O[C@@H]1S[C@@H]([NH3+])Oc2c1cccc2
InChI	1/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/p+1/fC8H10NO2S/h9H/q+1
InChI_3D	1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/p+1/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/F:m/rA:22cCCCCCCCCN+OOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;s7;s7s8;s1;s2;s3;s4;s7;s8;s9;s9;s11;s9;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;3.8163,-.9377,0;2.6038,-.4989,0;1.9555,2.276,0;3.4735,1.0079,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.922,1.8959,0;3.9672,.0892,0;4.2862,-.767,0;3.3463,-1.1084,0;2.1247,2.7465,0;3.987,-1.4076,0;
Duplicates	DB03972_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p7.sdf