CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01614_p7 (1845)

Formula C₁₉H₂₃N₂OS

MW 327.46

InChIKey NOSIYYJFMPDDSA-MYLNGYRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

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 3.82

logP 3.0915

PSA 50.05

MR 101.521

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.58427

PM7_Total_Energy_ev -3482.17471

PM7_Electronic_Energy_ev -28445.16272

PM7_Dipole_Debye 14.88284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 407.8

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -6.886

PM7_Electronigativity_ev 6.886

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 7.376632856253889

OPENEYE_Name 3-(2-acetylphenothiazin-10-yl)propyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C

InChI 1/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1/fC19H23N2OS/h20H/q+1

InChI_3D 1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1

AuxInfo 1/1/N:14,15,16,1,2,17,4,5,3,6,19,18,7,13,8,9,10,11,12,21,20,22,23/E:(2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;s13;;;;s17;s17;s9s10s18;s15s16s19;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/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;6.0824,1.5022,0;1.5885,5.254,0;2.5858,6.2567,0;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;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;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;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 DB01614_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p7.sdf

Formula	C₁₉H₂₃N₂OS
MW	327.46
InChIKey	NOSIYYJFMPDDSA-MYLNGYRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
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	3.82
logP	3.0915
PSA	50.05
MR	101.521
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.58427
PM7_Total_Energy_ev	-3482.17471
PM7_Electronic_Energy_ev	-28445.16272
PM7_Dipole_Debye	14.88284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	407.8
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-6.886
PM7_Electronigativity_ev	6.886
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	7.376632856253889
OPENEYE_Name	3-(2-acetylphenothiazin-10-yl)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C
InChI	1/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1/fC19H23N2OS/h20H/q+1
InChI_3D	1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3/p+1
AuxInfo	1/1/N:14,15,16,1,2,17,4,5,3,6,19,18,7,13,8,9,10,11,12,21,20,22,23/E:(2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;s13;;;;s17;s17;s9s10s18;s15s16s19;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/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;6.0824,1.5022,0;1.5885,5.254,0;2.5858,6.2567,0;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;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;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;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	DB01614_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p7.sdf