CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13840_s0 (11644)

Formula C₁₉H₂₅N₂OS

MW 329.48

InChIKey PDSVTRQOBUIQBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

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 3.16

logP 3.8115

PSA 48.77

MR 100.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.6484

PM7_Total_Energy_ev -3508.58732

PM7_Electronic_Energy_ev -30073.07468

PM7_Dipole_Debye 9.99437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 330.01

PM7_COSMO_Volue_cubic_ang 416.74

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -7.211

PM7_Electronigativity_ev 7.211

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 7.869025575060533

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

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

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

InChI 1/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1

InChI_3D 1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1/t15-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,17,18,16,19,9,10,11,12,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:21+1/rA:48cCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s17;s13s16;s9s10s16;s14s15s17s19;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/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;1.5965,2.254,0;2.5965,2.2567,0;1.5912,4.254,0;1.5885,5.254,0;2.5939,3.2567,0;2.6012,.5067,0;1.5939,3.254,0;1.5858,6.254,0;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;3.5925,3.7594,0;3.5952,2.7594,0;4.0938,3.2607,0;.5925,3.7513,0;.5952,2.7513,0;.0939,3.25,0;2.0965,2.2554,0;1.0965,2.2527,0;1.5979,1.754,0;3.0965,2.258,0;2.0965,2.2554,0;1.0912,4.2527,0;2.0912,4.2554,0;2.0885,5.2553,0;1.0885,5.2527,0;2.5925,3.7567,0;2.0182,6.5052,0;

Duplicates DB13840_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13840_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13840_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13840_s0.sdf

Formula	C₁₉H₂₅N₂OS
MW	329.48
InChIKey	PDSVTRQOBUIQBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
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	3.16
logP	3.8115
PSA	48.77
MR	100.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.6484
PM7_Total_Energy_ev	-3508.58732
PM7_Electronic_Energy_ev	-30073.07468
PM7_Dipole_Debye	9.99437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	330.01
PM7_COSMO_Volue_cubic_ang	416.74
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-7.211
PM7_Electronigativity_ev	7.211
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	7.869025575060533
OPENEYE_Name	2-hydroxyethyl-dimethyl-[(1~{R})-1-methyl-2-phenothiazin-10-yl-ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)[N+](C)(C)CCO
Canonical_SMILES	OCC[N+]([C@@H](CN1c2ccccc2Sc2c1cccc2)C)(C)C
InChI	1/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1
InChI_3D	1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1/t15-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,17,18,16,19,9,10,11,12,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:21+1/rA:48cCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s17;s13s16;s9s10s16;s14s15s17s19;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/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;1.5965,2.254,0;2.5965,2.2567,0;1.5912,4.254,0;1.5885,5.254,0;2.5939,3.2567,0;2.6012,.5067,0;1.5939,3.254,0;1.5858,6.254,0;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;3.5925,3.7594,0;3.5952,2.7594,0;4.0938,3.2607,0;.5925,3.7513,0;.5952,2.7513,0;.0939,3.25,0;2.0965,2.2554,0;1.0965,2.2527,0;1.5979,1.754,0;3.0965,2.258,0;2.0965,2.2554,0;1.0912,4.2527,0;2.0912,4.2554,0;2.0885,5.2553,0;1.0885,5.2527,0;2.5925,3.7567,0;2.0182,6.5052,0;
Duplicates	DB13840_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13840_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13840_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13840_s0.sdf