CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13420_s0 (11170)

Formula C₁₈H₂₃N₂S

MW 299.45

InChIKey CDXCCYNINPIWGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.449

PSA 28.54

MR 94.3544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.08859

PM7_Total_Energy_ev -3063.67646

PM7_Electronic_Energy_ev -25620.61171

PM7_Dipole_Debye 13.34919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 310.15

PM7_COSMO_Volue_cubic_ang 383.2

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 6.644

PM7_Global_Hardness_ev 3.322

PM7_Global_Softness_ev 0.30102347983142685

PM7_Chemical_Potential_ev -7.144

PM7_Electronigativity_ev 7.144

PM7_Back_Donation_Energy_ev -0.8305

PM7_Electrophilicity_ev 7.681627934978929

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

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

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

InChI 1/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1

InChI_3D 1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1/t14-/m1/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,19,20,21/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:20+1/rA:44cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s13s17;s9s10s17;s14s15s16s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/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;3.5938,3.2594,0;.5939,3.2513,0;1.5912,4.254,0;1.5965,2.254,0;2.5965,2.2567,0;2.5939,3.2567,0;2.6012,.5067,0;1.5939,3.254,0;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;3.5952,2.7594,0;3.5925,3.7594,0;4.0938,3.2607,0;.5925,3.7513,0;.5952,2.7513,0;.0939,3.25,0;2.0912,4.2554,0;1.0912,4.2527,0;1.5898,4.754,0;2.0965,2.2554,0;1.0965,2.2527,0;1.5979,1.754,0;2.0965,2.2554,0;3.0965,2.258,0;2.5925,3.7567,0;

Duplicates DB13420_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13420_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13420_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13420_s0.sdf

Formula	C₁₈H₂₃N₂S
MW	299.45
InChIKey	CDXCCYNINPIWGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.449
PSA	28.54
MR	94.3544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.08859
PM7_Total_Energy_ev	-3063.67646
PM7_Electronic_Energy_ev	-25620.61171
PM7_Dipole_Debye	13.34919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	310.15
PM7_COSMO_Volue_cubic_ang	383.2
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	6.644
PM7_Global_Hardness_ev	3.322
PM7_Global_Softness_ev	0.30102347983142685
PM7_Chemical_Potential_ev	-7.144
PM7_Electronigativity_ev	7.144
PM7_Back_Donation_Energy_ev	-0.8305
PM7_Electrophilicity_ev	7.681627934978929
OPENEYE_Name	trimethyl-[(1~{R})-1-methyl-2-phenothiazin-10-yl-ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)[N+](C)(C)C
Canonical_SMILES	C[C@@H]([N+](C)(C)C)CN1c2ccccc2Sc2c1cccc2
InChI	1/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1
InChI_3D	1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1/t14-/m1/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,19,20,21/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:20+1/rA:44cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s13s17;s9s10s17;s14s15s16s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/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;3.5938,3.2594,0;.5939,3.2513,0;1.5912,4.254,0;1.5965,2.254,0;2.5965,2.2567,0;2.5939,3.2567,0;2.6012,.5067,0;1.5939,3.254,0;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;3.5952,2.7594,0;3.5925,3.7594,0;4.0938,3.2607,0;.5925,3.7513,0;.5952,2.7513,0;.0939,3.25,0;2.0912,4.2554,0;1.0912,4.2527,0;1.5898,4.754,0;2.0965,2.2554,0;1.0965,2.2527,0;1.5979,1.754,0;2.0965,2.2554,0;3.0965,2.258,0;2.5925,3.7567,0;
Duplicates	DB13420_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13420_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13420_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13420_s0.sdf