CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13382_p7 (11125)

Formula C₁₉H₂₄ClN₂S

MW 347.93

InChIKey DBOUGBAQLIXZLV-IALOIVOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 4.3225

PSA 32.98

MR 105.951

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.72596

PM7_Total_Energy_ev -3467.40169

PM7_Electronic_Energy_ev -28243.26591

PM7_Dipole_Debye 19.7237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 367.73

PM7_COSMO_Volue_cubic_ang 426.09

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 6.023

PM7_Global_Hardness_ev 3.0115

PM7_Global_Softness_ev 0.3320604349991699

PM7_Chemical_Potential_ev -6.8785

PM7_Electronigativity_ev 6.8785

PM7_Back_Donation_Energy_ev -0.752875

PM7_Electrophilicity_ev 7.855514237091151

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)propyl-diethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC

InChI 1/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1/fC19H24ClN2S/h21H/q+1

InChI_3D 1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,17,18,1,2,15,3,4,6,5,19,16,7,12,8,9,10,11,23,21,20,22/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s13;s14;s15;s8s9s16;s17s18s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;.5905,4.5013,0;2.5852,6.5067,0;2.5959,2.5067,0;2.5985,1.5067,0;1.5905,4.504,0;2.5878,5.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.5919,4.0013,0;.5892,5.0013,0;.0905,4.5,0;2.0852,6.5053,0;3.0852,6.508,0;2.5838,7.0067,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;1.5892,5.004,0;1.5919,4.004,0;3.0878,5.508,0;2.0878,5.5053,0;2.0932,3.5054,0;3.0932,3.508,0;3.0905,4.508,0;

Duplicates DB13382_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p7.sdf

Formula	C₁₉H₂₄ClN₂S
MW	347.93
InChIKey	DBOUGBAQLIXZLV-IALOIVOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	4.3225
PSA	32.98
MR	105.951
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.72596
PM7_Total_Energy_ev	-3467.40169
PM7_Electronic_Energy_ev	-28243.26591
PM7_Dipole_Debye	19.7237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	367.73
PM7_COSMO_Volue_cubic_ang	426.09
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	6.023
PM7_Global_Hardness_ev	3.0115
PM7_Global_Softness_ev	0.3320604349991699
PM7_Chemical_Potential_ev	-6.8785
PM7_Electronigativity_ev	6.8785
PM7_Back_Donation_Energy_ev	-0.752875
PM7_Electrophilicity_ev	7.855514237091151
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-diethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC
InChI	1/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1/fC19H24ClN2S/h21H/q+1
InChI_3D	1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,17,18,1,2,15,3,4,6,5,19,16,7,12,8,9,10,11,23,21,20,22/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s13;s14;s15;s8s9s16;s17s18s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;.5905,4.5013,0;2.5852,6.5067,0;2.5959,2.5067,0;2.5985,1.5067,0;1.5905,4.504,0;2.5878,5.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.5919,4.0013,0;.5892,5.0013,0;.0905,4.5,0;2.0852,6.5053,0;3.0852,6.508,0;2.5838,7.0067,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;1.5892,5.004,0;1.5919,4.004,0;3.0878,5.508,0;2.0878,5.5053,0;2.0932,3.5054,0;3.0932,3.508,0;3.0905,4.508,0;
Duplicates	DB13382_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p7.sdf