CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03972_p0 (4262)

Formula C₈H₉NO₂S

MW 183.22

InChIKey DVFUKUONLVBBEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.7457

PSA 80.78

MR 47.2462

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.97198

PM7_Total_Energy_ev -2056.92249

PM7_Electronic_Energy_ev -11002.64852

PM7_Dipole_Debye 1.78631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 192.63

PM7_COSMO_Volue_cubic_ang 200.85

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 3.1027064447592068

OPENEYE_Name (2~{S},4~{R})-2-amino-4~{H}-1,3-benzoxathiin-4-ol

SMILES c1ccc2c(c1)C(SC(O2)N)O

Canonical_SMILES N[C@@H]1S[C@@H](O)c2c(O1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12/rA:21cCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;s7;s7s8;s1;s2;s3;s4;s7;s8;s9;s9;s11;/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;4.3086,-1.0248,0;3.4946,-1.3205,0;2.1247,2.7465,0;

Duplicates DB03972_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p0.sdf

Formula	C₈H₉NO₂S
MW	183.22
InChIKey	DVFUKUONLVBBEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.7457
PSA	80.78
MR	47.2462
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.97198
PM7_Total_Energy_ev	-2056.92249
PM7_Electronic_Energy_ev	-11002.64852
PM7_Dipole_Debye	1.78631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	192.63
PM7_COSMO_Volue_cubic_ang	200.85
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	3.1027064447592068
OPENEYE_Name	(2~{S},4~{R})-2-amino-4~{H}-1,3-benzoxathiin-4-ol
SMILES	c1ccc2c(c1)C(SC(O2)N)O
Canonical_SMILES	N[C@@H]1S[C@@H](O)c2c(O1)cccc2
InChI	1/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2
InChI_3D	1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12/rA:21cCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;s7;s7s8;s1;s2;s3;s4;s7;s8;s9;s9;s11;/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;4.3086,-1.0248,0;3.4946,-1.3205,0;2.1247,2.7465,0;
Duplicates	DB03972_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03972_p0.sdf