CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11517_s0_p7 (9251)

Formula C₂₀H₂₇N₂S

MW 327.51

InChIKey USKHCLAXJXCWMO-IUNXCZPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 3.6973

PSA 32.98

MR 105.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.00644

PM7_Total_Energy_ev -3364.11209

PM7_Electronic_Energy_ev -29571.16884

PM7_Dipole_Debye 15.42657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 347.77

PM7_COSMO_Volue_cubic_ang 430.59

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 6.49

PM7_Global_Hardness_ev 3.245

PM7_Global_Softness_ev 0.3081664098613251

PM7_Chemical_Potential_ev -7.015

PM7_Electronigativity_ev 7.015

PM7_Back_Donation_Energy_ev -0.81125

PM7_Electrophilicity_ev 7.582469183359014

OPENEYE_Name [(2~{S})-3-(2-ethylphenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)CC)CC(C)C[NH+](C)C

Canonical_SMILES CCc1ccc2c(c1)N(C[C@@H](C[NH+](C)C)C)c1c(S2)cccc1

InChI 1/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/p+1/fC20H27N2S/h21H/q+1

InChI_3D 1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,4,5,3,6,7,19,18,20,8,9,10,11,12,22,21,23/E:(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;;s8s13;;;s14s18s19;s9s10s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9481,1.0016,0;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;6.0818,.5022,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;7.1978,.5684,0;6.6984,1.4348,0;7.3813,1.2513,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;1.5919,4.004,0;1.5892,5.004,0;1.0905,4.5027,0;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;6.3315,.069,0;5.8321,.9354,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;3.0905,4.508,0;

Duplicates DB11517_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11517_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11517_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11517_s0_p7.sdf

Formula	C₂₀H₂₇N₂S
MW	327.51
InChIKey	USKHCLAXJXCWMO-IUNXCZPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	3.6973
PSA	32.98
MR	105.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.00644
PM7_Total_Energy_ev	-3364.11209
PM7_Electronic_Energy_ev	-29571.16884
PM7_Dipole_Debye	15.42657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	347.77
PM7_COSMO_Volue_cubic_ang	430.59
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	6.49
PM7_Global_Hardness_ev	3.245
PM7_Global_Softness_ev	0.3081664098613251
PM7_Chemical_Potential_ev	-7.015
PM7_Electronigativity_ev	7.015
PM7_Back_Donation_Energy_ev	-0.81125
PM7_Electrophilicity_ev	7.582469183359014
OPENEYE_Name	[(2~{S})-3-(2-ethylphenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)CC)CC(C)C[NH+](C)C
Canonical_SMILES	CCc1ccc2c(c1)N(C[C@@H](C[NH+](C)C)C)c1c(S2)cccc1
InChI	1/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/p+1/fC20H27N2S/h21H/q+1
InChI_3D	1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,4,5,3,6,7,19,18,20,8,9,10,11,12,22,21,23/E:(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;;s8s13;;;s14s18s19;s9s10s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9481,1.0016,0;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;6.0818,.5022,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;7.1978,.5684,0;6.6984,1.4348,0;7.3813,1.2513,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;1.5919,4.004,0;1.5892,5.004,0;1.0905,4.5027,0;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;6.3315,.069,0;5.8321,.9354,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;3.0905,4.508,0;
Duplicates	DB11517_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11517_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11517_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11517_s0_p7.sdf