CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01403_p0 (1573)

Formula C₁₉H₂₄N₂OS

MW 328.47

InChIKey VRQVVMDWGGWHTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.5606

PSA 41.01

MR 101.368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.77241

PM7_Total_Energy_ev -3501.56017

PM7_Electronic_Energy_ev -29002.36745

PM7_Dipole_Debye 1.62178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.569

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 342.97

PM7_COSMO_Volue_cubic_ang 410.76

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 7.569

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -3.871

PM7_Electronigativity_ev 3.871

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 2.026046646836128

OPENEYE_Name (2~{R})-3-(2-methoxyphenothiazin-10-yl)-~{N},~{N},2-trimethyl-propan-1-amine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)OC)CC(C)CN(C)C

Canonical_SMILES COc1ccc2c(c1)N(C[C@@H](CN(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

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/t14-/m1/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4552,5.009,0;1.7232,5.0044,0;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;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;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;

Duplicates DB01403_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p0.sdf

Formula	C₁₉H₂₄N₂OS
MW	328.47
InChIKey	VRQVVMDWGGWHTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.5606
PSA	41.01
MR	101.368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.77241
PM7_Total_Energy_ev	-3501.56017
PM7_Electronic_Energy_ev	-29002.36745
PM7_Dipole_Debye	1.62178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.569
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	342.97
PM7_COSMO_Volue_cubic_ang	410.76
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	7.569
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-3.871
PM7_Electronigativity_ev	3.871
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	2.026046646836128
OPENEYE_Name	(2~{R})-3-(2-methoxyphenothiazin-10-yl)-~{N},~{N},2-trimethyl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)OC)CC(C)CN(C)C
Canonical_SMILES	COc1ccc2c(c1)N(C[C@@H](CN(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
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/t14-/m1/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4552,5.009,0;1.7232,5.0044,0;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;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;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;
Duplicates	DB01403_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01403_p0.sdf