CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11540_p7 (9270)

Formula C₂₀H₂₅N₂OS

MW 341.49

InChIKey ZQTVCQIJTREKSP-WCPOQYQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

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 4.18

logP 3.4816

PSA 50.05

MR 106.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.4306

PM7_Total_Energy_ev -3632.08481

PM7_Electronic_Energy_ev -30495.77618

PM7_Dipole_Debye 14.69791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 359.44

PM7_COSMO_Volue_cubic_ang 428.45

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 6.429

PM7_Global_Hardness_ev 3.2145

PM7_Global_Softness_ev 0.31109037175299425

PM7_Chemical_Potential_ev -6.8685

PM7_Electronigativity_ev 6.8685

PM7_Back_Donation_Energy_ev -0.803625

PM7_Electrophilicity_ev 7.338045146990201

OPENEYE_Name dimethyl-[3-(2-propanoylphenothiazin-10-yl)propyl]ammonium

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

Canonical_SMILES CCC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1c(S2)cccc1

InChI 1/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/p+1/fC20H25N2OS/h21H/q+1

InChI_3D 1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/p+1

AuxInfo 1/1/N:14,15,16,17,1,2,18,4,5,3,6,20,19,7,8,9,10,13,11,12,22,21,23,24/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;s13s14;;s18;s18;s9s10s19;s15s16s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;6.0818,.5022,0;6.0831,2.5022,0;1.5885,5.254,0;2.5858,6.2567,0;6.0824,1.5022,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;2.6012,.5067,0;2.5885,5.2567,0;6.9475,.0016,0;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;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;6.5824,1.5019,0;5.5824,1.5026,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;

Duplicates DB11540_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p7.sdf

Formula	C₂₀H₂₅N₂OS
MW	341.49
InChIKey	ZQTVCQIJTREKSP-WCPOQYQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
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	4.18
logP	3.4816
PSA	50.05
MR	106.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.4306
PM7_Total_Energy_ev	-3632.08481
PM7_Electronic_Energy_ev	-30495.77618
PM7_Dipole_Debye	14.69791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	359.44
PM7_COSMO_Volue_cubic_ang	428.45
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	6.429
PM7_Global_Hardness_ev	3.2145
PM7_Global_Softness_ev	0.31109037175299425
PM7_Chemical_Potential_ev	-6.8685
PM7_Electronigativity_ev	6.8685
PM7_Back_Donation_Energy_ev	-0.803625
PM7_Electrophilicity_ev	7.338045146990201
OPENEYE_Name	dimethyl-[3-(2-propanoylphenothiazin-10-yl)propyl]ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CCC[NH+](C)C
Canonical_SMILES	CCC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1c(S2)cccc1
InChI	1/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/p+1/fC20H25N2OS/h21H/q+1
InChI_3D	1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/p+1
AuxInfo	1/1/N:14,15,16,17,1,2,18,4,5,3,6,20,19,7,8,9,10,13,11,12,22,21,23,24/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;s13s14;;s18;s18;s9s10s19;s15s16s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;6.0818,.5022,0;6.0831,2.5022,0;1.5885,5.254,0;2.5858,6.2567,0;6.0824,1.5022,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;2.6012,.5067,0;2.5885,5.2567,0;6.9475,.0016,0;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;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;6.5824,1.5019,0;5.5824,1.5026,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;
Duplicates	DB11540_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p7.sdf