CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01069_s0_p7 (1252)

Formula C₁₇H₂₁N₂S

MW 285.43

InChIKey PWWVAXIEGOYWEE-GIIJXNKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

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

logP 2.8873

PSA 32.98

MR 91.3267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.45382

PM7_Total_Energy_ev -2913.8877

PM7_Electronic_Energy_ev -23485.29916

PM7_Dipole_Debye 13.43375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.549

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 296.38

PM7_COSMO_Volue_cubic_ang 361.6

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 10.549

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -7.143

PM7_Electronigativity_ev 7.143

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 7.490083529066354

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

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

Canonical_SMILES C[NH+]([C@H](CN1c2ccccc2Sc2c1cccc2)C)C

InChI 1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/fC17H21N2S/h18H/q+1

InChI_3D 1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s16;s9s10s16;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;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;1.5945,3.004,0;1.5972,2.004,0;1.0959,2.5027,0;3.5945,3.0094,0;3.5918,4.0094,0;4.0932,3.5107,0;3.0905,4.508,0;2.0905,4.5053,0;2.5892,5.0067,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;

Duplicates DB01069_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01069_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01069_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01069_s0_p7.sdf

Formula	C₁₇H₂₁N₂S
MW	285.43
InChIKey	PWWVAXIEGOYWEE-GIIJXNKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
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
logP	2.8873
PSA	32.98
MR	91.3267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.45382
PM7_Total_Energy_ev	-2913.8877
PM7_Electronic_Energy_ev	-23485.29916
PM7_Dipole_Debye	13.43375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.549
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	296.38
PM7_COSMO_Volue_cubic_ang	361.6
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	10.549
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-7.143
PM7_Electronigativity_ev	7.143
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	7.490083529066354
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-2-phenothiazin-10-yl-ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](CN1c2ccccc2Sc2c1cccc2)C)C
InChI	1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/fC17H21N2S/h18H/q+1
InChI_3D	1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s16;s9s10s16;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;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;1.5945,3.004,0;1.5972,2.004,0;1.0959,2.5027,0;3.5945,3.0094,0;3.5918,4.0094,0;4.0932,3.5107,0;3.0905,4.508,0;2.0905,4.5053,0;2.5892,5.0067,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;
Duplicates	DB01069_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01069_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01069_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01069_s0_p7.sdf