CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11447 (9198)

Formula C₁₂H₉NS

MW 199.27

InChIKey WJFKNYWRSNBZNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.0328

PSA 37.33

MR 63.0437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.16657

PM7_Total_Energy_ev -1958.26105

PM7_Electronic_Energy_ev -11455.7436

PM7_Dipole_Debye 2.33347

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.681

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 216.61

PM7_COSMO_Volue_cubic_ang 229.3

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 7.681

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.023

PM7_Electronigativity_ev 4.023

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.212210087479497

OPENEYE_Name 10~{H}-phenothiazine

SMILES c1ccc2c(c1)Nc3ccccc3S2

Canonical_SMILES c1ccc2c(c1)Sc1c(N2)cccc1

InChI 1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

InChI_3D 1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCCCCCCCCCNSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.5999,1.0067,0;

Duplicates DB11447

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11447.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11447.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11447.sdf

Formula	C₁₂H₉NS
MW	199.27
InChIKey	WJFKNYWRSNBZNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.0328
PSA	37.33
MR	63.0437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.16657
PM7_Total_Energy_ev	-1958.26105
PM7_Electronic_Energy_ev	-11455.7436
PM7_Dipole_Debye	2.33347
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.681
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	216.61
PM7_COSMO_Volue_cubic_ang	229.3
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	7.681
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.023
PM7_Electronigativity_ev	4.023
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.212210087479497
OPENEYE_Name	10~{H}-phenothiazine
SMILES	c1ccc2c(c1)Nc3ccccc3S2
Canonical_SMILES	c1ccc2c(c1)Sc1c(N2)cccc1
InChI	1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
InChI_3D	1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCCCCCCCCCNSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.5999,1.0067,0;
Duplicates	DB11447
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11447.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11447.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11447.sdf