CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13672_s0_p7 (11448)

Formula C₁₇H₁₉N₂OS

MW 299.41

InChIKey POZJNEBUHLZROM-JAIAGZRUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

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 3.7

logP 2.4139

PSA 50.05

MR 91.5267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.97368

PM7_Total_Energy_ev -3181.95514

PM7_Electronic_Energy_ev -24951.65441

PM7_Dipole_Debye 12.02292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.915

PM7_LUMO_Energy_ev -4.345

PM7_COSMO_Area_square_ang 306.67

PM7_COSMO_Volue_cubic_ang 365.24

PM7_Electron_Affinity_ev 4.345

PM7_Ionization_Energy_ev 10.915

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -7.63

PM7_Electronigativity_ev 7.63

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 8.861019786910198

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

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

Canonical_SMILES C[NH+]([C@H](C(=O)N1c2ccccc2Sc2c1cccc2)C)C

InChI 1/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1/fC17H19N2OS/h18H/q+1

InChI_3D 1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,13,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s14;s9s10s13;s15s16s17;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;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;2.5965,2.2567,0;2.2269,3.6217,0;.3641,2.3847,0;-.0056,3.7497,0;1.7292,2.7544,0;2.6012,.5067,0;.8618,3.2521,0;3.4612,2.759,0;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;1.7932,3.8706,0;2.6605,3.3729,0;2.4757,4.0554,0;-.0696,2.6335,0;.7978,2.1359,0;.1153,1.951,0;-.2544,3.3161,0;-.4392,3.9986,0;.2433,4.1834,0;1.4803,2.3207,0;1.1106,3.6857,0;

Duplicates DB13672_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p7.sdf

Formula	C₁₇H₁₉N₂OS
MW	299.41
InChIKey	POZJNEBUHLZROM-JAIAGZRUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
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	3.7
logP	2.4139
PSA	50.05
MR	91.5267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.97368
PM7_Total_Energy_ev	-3181.95514
PM7_Electronic_Energy_ev	-24951.65441
PM7_Dipole_Debye	12.02292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.915
PM7_LUMO_Energy_ev	-4.345
PM7_COSMO_Area_square_ang	306.67
PM7_COSMO_Volue_cubic_ang	365.24
PM7_Electron_Affinity_ev	4.345
PM7_Ionization_Energy_ev	10.915
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-7.63
PM7_Electronigativity_ev	7.63
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	8.861019786910198
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-2-oxo-2-phenothiazin-10-yl-ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)C(=O)C(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](C(=O)N1c2ccccc2Sc2c1cccc2)C)C
InChI	1/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1/fC17H19N2OS/h18H/q+1
InChI_3D	1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,13,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s14;s9s10s13;s15s16s17;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;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;2.5965,2.2567,0;2.2269,3.6217,0;.3641,2.3847,0;-.0056,3.7497,0;1.7292,2.7544,0;2.6012,.5067,0;.8618,3.2521,0;3.4612,2.759,0;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;1.7932,3.8706,0;2.6605,3.3729,0;2.4757,4.0554,0;-.0696,2.6335,0;.7978,2.1359,0;.1153,1.951,0;-.2544,3.3161,0;-.4392,3.9986,0;.2433,4.1834,0;1.4803,2.3207,0;1.1106,3.6857,0;
Duplicates	DB13672_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p7.sdf