CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00777_s0_p7 (877)

Formula C₂₀H₂₅N₂OS

MW 341.49

InChIKey UVOIBTBFPOZKGP-WCPOQYQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

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 4.22

logP 3.48

PSA 50.05

MR 106.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.73945

PM7_Total_Energy_ev -3631.93094

PM7_Electronic_Energy_ev -30842.85798

PM7_Dipole_Debye 13.40513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.408

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 354.08

PM7_COSMO_Volue_cubic_ang 430.5

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 10.408

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -7.104

PM7_Electronigativity_ev 7.104

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 7.637230024213075

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

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

Canonical_SMILES CCC(=O)c1ccc2c(c1)N(C[C@@H]([NH+](C)C)C)c1c(S2)cccc1

InChI 1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1/fC20H25N2OS/h21H/q+1

InChI_3D 1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,4,5,3,6,7,19,20,8,9,10,13,11,12,22,21,23,24/E:(3,4)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;;s13s14;;s15s19;s9s10s19;s16s17s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;7.448,.8673,0;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;6.9475,.0016,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.0824,1.5022,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;7.8809,.617,0;7.0152,1.1176,0;7.6983,1.3001,0;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;7.3803,-.2487,0;6.6972,-.4312,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;

Duplicates DB00777_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p7.sdf

Formula	C₂₀H₂₅N₂OS
MW	341.49
InChIKey	UVOIBTBFPOZKGP-WCPOQYQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
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	4.22
logP	3.48
PSA	50.05
MR	106.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.73945
PM7_Total_Energy_ev	-3631.93094
PM7_Electronic_Energy_ev	-30842.85798
PM7_Dipole_Debye	13.40513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.408
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	354.08
PM7_COSMO_Volue_cubic_ang	430.5
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	10.408
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-7.104
PM7_Electronigativity_ev	7.104
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	7.637230024213075
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-2-(2-propanoylphenothiazin-10-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CC(C)[NH+](C)C
Canonical_SMILES	CCC(=O)c1ccc2c(c1)N(C[C@@H]([NH+](C)C)C)c1c(S2)cccc1
InChI	1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1/fC20H25N2OS/h21H/q+1
InChI_3D	1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,4,5,3,6,7,19,20,8,9,10,13,11,12,22,21,23,24/E:(3,4)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;;s13s14;;s15s19;s9s10s19;s16s17s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;7.448,.8673,0;1.5959,2.504,0;3.5932,3.5094,0;2.5905,4.5067,0;6.9475,.0016,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.0824,1.5022,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;7.8809,.617,0;7.0152,1.1176,0;7.6983,1.3001,0;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;7.3803,-.2487,0;6.6972,-.4312,0;2.0985,1.5054,0;3.0985,1.508,0;3.0959,2.508,0;2.0932,3.5054,0;
Duplicates	DB00777_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p7.sdf