CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01614_p0 (1844)

Formula C₁₉H₂₂N₂OS

MW 326.46

InChIKey NOSIYYJFMPDDSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.5086

PSA 48.85

MR 100.264

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.79819

PM7_Total_Energy_ev -3474.79782

PM7_Electronic_Energy_ev -27713.50729

PM7_Dipole_Debye 1.65951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.627

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 346.01

PM7_COSMO_Volue_cubic_ang 406.43

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 7.627

PM7_Energy_Gap_ev 6.881

PM7_Global_Hardness_ev 3.4405

PM7_Global_Softness_ev 0.29065542799011773

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -0.860125

PM7_Electrophilicity_ev 2.5471271980816743

OPENEYE_Name 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CCCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates DB01614_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p0.sdf

Formula	C₁₉H₂₂N₂OS
MW	326.46
InChIKey	NOSIYYJFMPDDSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.5086
PSA	48.85
MR	100.264
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.79819
PM7_Total_Energy_ev	-3474.79782
PM7_Electronic_Energy_ev	-27713.50729
PM7_Dipole_Debye	1.65951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.627
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	346.01
PM7_COSMO_Volue_cubic_ang	406.43
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	7.627
PM7_Energy_Gap_ev	6.881
PM7_Global_Hardness_ev	3.4405
PM7_Global_Softness_ev	0.29065542799011773
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-0.860125
PM7_Electrophilicity_ev	2.5471271980816743
OPENEYE_Name	1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CCCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	DB01614_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01614_p0.sdf