CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01403_p7 (1574)

Formula C₁₉H₂₅N₂OS

MW 329.48

InChIKey VRQVVMDWGGWHTJ-MRJCNLCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.1435

PSA 42.21

MR 102.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.35969

PM7_Total_Energy_ev -3508.97265

PM7_Electronic_Energy_ev -29552.8102

PM7_Dipole_Debye 15.45761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 344.8

PM7_COSMO_Volue_cubic_ang 418.9

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 6.442

PM7_Global_Hardness_ev 3.221

PM7_Global_Softness_ev 0.3104625892579944

PM7_Chemical_Potential_ev -6.992

PM7_Electronigativity_ev 6.992

PM7_Back_Donation_Energy_ev -0.80525

PM7_Electrophilicity_ev 7.5889574666252715

OPENEYE_Name [(2~{S})-3-(2-methoxyphenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)OC)CC(C)C[NH+](C)C

Canonical_SMILES COc1ccc2c(c1)N(C[C@@H](C[NH+](C)C)C)c1c(S2)cccc1

InChI 1/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/fC19H25N2OS/h20H/q+1

InChI_3D 1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,5,4,6,7,18,17,19,10,8,9,11,12,21,20,22,23/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;;;s13s17s18;s8s9s17;s14s15s18;s10s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;6.0824,1.5022,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;6.0818,.5022,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;1.5919,4.004,0;1.5892,5.004,0;1.0905,4.5027,0;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;3.0905,4.508,0;

Duplicates DB01403_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p7.sdf

Formula	C₁₉H₂₅N₂OS
MW	329.48
InChIKey	VRQVVMDWGGWHTJ-MRJCNLCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.1435
PSA	42.21
MR	102.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.35969
PM7_Total_Energy_ev	-3508.97265
PM7_Electronic_Energy_ev	-29552.8102
PM7_Dipole_Debye	15.45761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	344.8
PM7_COSMO_Volue_cubic_ang	418.9
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	6.442
PM7_Global_Hardness_ev	3.221
PM7_Global_Softness_ev	0.3104625892579944
PM7_Chemical_Potential_ev	-6.992
PM7_Electronigativity_ev	6.992
PM7_Back_Donation_Energy_ev	-0.80525
PM7_Electrophilicity_ev	7.5889574666252715
OPENEYE_Name	[(2~{S})-3-(2-methoxyphenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)OC)CC(C)C[NH+](C)C
Canonical_SMILES	COc1ccc2c(c1)N(C[C@@H](C[NH+](C)C)C)c1c(S2)cccc1
InChI	1/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/fC19H25N2OS/h20H/q+1
InChI_3D	1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,5,4,6,7,18,17,19,10,8,9,11,12,21,20,22,23/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;;;s13s17s18;s8s9s17;s14s15s18;s10s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;6.0824,1.5022,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;6.0818,.5022,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;1.5919,4.004,0;1.5892,5.004,0;1.0905,4.5027,0;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;3.0905,4.508,0;
Duplicates	DB01403_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p7.sdf