CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184090_s0_p7 (98832)

Formula C₁₇H₂₁N₂OS

MW 301.43

InChIKey OWTCLFIFAFHQIX-GFKOUUSYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.7685

PSA 43.96

MR 92.0132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.05743

PM7_Total_Energy_ev -3208.17136

PM7_Electronic_Energy_ev -25394.72863

PM7_Dipole_Debye 20.94544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.807

PM7_LUMO_Energy_ev -4.211

PM7_COSMO_Area_square_ang 311.65

PM7_COSMO_Volue_cubic_ang 371.51

PM7_Electron_Affinity_ev 4.211

PM7_Ionization_Energy_ev 10.807

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -7.509

PM7_Electronigativity_ev 7.509

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 8.548374924196482

OPENEYE_Name dimethyl-[(1~{S})-1-methyl-2-(5-oxophenothiazin-10-yl)ethyl]ammonium

SMILES c1ccc2c(c1)N(c3ccccc3S2=O)CC(C)[NH+](C)C

Canonical_SMILES C[NH+]([C@H](CN1c2ccccc2[S@@](=O)c2c1cccc2)C)C

InChI 1/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/fC17H21N2OS/h18H/q+1

InChI_3D 1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s16;s9s10s16;s14s15s17;;s11s12d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/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;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;2.6029,-2.5046,0;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;1.5945,3.004,0;1.5972,2.004,0;1.0959,2.5027,0;3.5945,3.0094,0;3.5918,4.0094,0;4.0932,3.5107,0;3.0905,4.508,0;2.0905,4.5053,0;2.5892,5.0067,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;

Duplicates ChEBI184090_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p7.sdf

Formula	C₁₇H₂₁N₂OS
MW	301.43
InChIKey	OWTCLFIFAFHQIX-GFKOUUSYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.7685
PSA	43.96
MR	92.0132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.05743
PM7_Total_Energy_ev	-3208.17136
PM7_Electronic_Energy_ev	-25394.72863
PM7_Dipole_Debye	20.94544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.807
PM7_LUMO_Energy_ev	-4.211
PM7_COSMO_Area_square_ang	311.65
PM7_COSMO_Volue_cubic_ang	371.51
PM7_Electron_Affinity_ev	4.211
PM7_Ionization_Energy_ev	10.807
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-7.509
PM7_Electronigativity_ev	7.509
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	8.548374924196482
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-2-(5-oxophenothiazin-10-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2=O)CC(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](CN1c2ccccc2[S@@](=O)c2c1cccc2)C)C
InChI	1/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/fC17H21N2OS/h18H/q+1
InChI_3D	1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s16;s9s10s16;s14s15s17;;s11s12d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/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;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;2.6029,-2.5046,0;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;1.5945,3.004,0;1.5972,2.004,0;1.0959,2.5027,0;3.5945,3.0094,0;3.5918,4.0094,0;4.0932,3.5107,0;3.0905,4.508,0;2.0905,4.5053,0;2.5892,5.0067,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;
Duplicates	ChEBI184090_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p7.sdf