CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09000_s0_p7 (8637)

Formula C₁₉H₂₂N₃S

MW 324.46

InChIKey SLFGIOIONGJGRT-FLHLEZFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

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 3.98

logP 3.00658

PSA 56.77

MR 100.849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.64556

PM7_Total_Energy_ev -3358.67534

PM7_Electronic_Energy_ev -27853.77091

PM7_Dipole_Debye 15.94563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev -4.071

PM7_COSMO_Area_square_ang 339.04

PM7_COSMO_Volue_cubic_ang 414.43

PM7_Electron_Affinity_ev 4.071

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 6.339

PM7_Global_Hardness_ev 3.1695

PM7_Global_Softness_ev 0.3155071777882947

PM7_Chemical_Potential_ev -7.2405

PM7_Electronigativity_ev 7.2405

PM7_Back_Donation_Energy_ev -0.792375

PM7_Electrophilicity_ev 8.270206696639848

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

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

Canonical_SMILES N#Cc1ccc2c(c1)N(C[C@H](C[NH+](C)C)C)c1c(S2)cccc1

InChI 1/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/p+1/fC19H22N3S/h21H/q+1

InChI_3D 1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:14,15,16,2,3,5,6,4,7,8,1,18,17,19,9,10,11,12,13,20,22,21,23/E:(2,3)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;;;;s14s17s18;t1;s10s11s17;s15s16s18;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;/rC:6.0818,.5022,0;;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;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5905,4.5067,0;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;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;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 DB09000_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p7.sdf

Formula	C₁₉H₂₂N₃S
MW	324.46
InChIKey	SLFGIOIONGJGRT-FLHLEZFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
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	3.98
logP	3.00658
PSA	56.77
MR	100.849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.64556
PM7_Total_Energy_ev	-3358.67534
PM7_Electronic_Energy_ev	-27853.77091
PM7_Dipole_Debye	15.94563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	-4.071
PM7_COSMO_Area_square_ang	339.04
PM7_COSMO_Volue_cubic_ang	414.43
PM7_Electron_Affinity_ev	4.071
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	6.339
PM7_Global_Hardness_ev	3.1695
PM7_Global_Softness_ev	0.3155071777882947
PM7_Chemical_Potential_ev	-7.2405
PM7_Electronigativity_ev	7.2405
PM7_Back_Donation_Energy_ev	-0.792375
PM7_Electrophilicity_ev	8.270206696639848
OPENEYE_Name	[(2~{R})-3-(2-cyanophenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium
SMILES	C(#N)c1ccc2c(c1)N(c3ccccc3S2)CC(C)C[NH+](C)C
Canonical_SMILES	N#Cc1ccc2c(c1)N(C[C@H](C[NH+](C)C)C)c1c(S2)cccc1
InChI	1/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/p+1/fC19H22N3S/h21H/q+1
InChI_3D	1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:14,15,16,2,3,5,6,4,7,8,1,18,17,19,9,10,11,12,13,20,22,21,23/E:(2,3)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;;;;s14s17s18;t1;s10s11s17;s15s16s18;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;/rC:6.0818,.5022,0;;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;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5905,4.5067,0;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;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;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	DB09000_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p7.sdf