CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3647_p7 (1422)

Formula C₁₇H₂₀ClN₂S

MW 319.87

InChIKey ZPEIMTDSQAKGNT-MBQLHOARNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 4.58

logP 3.5423

PSA 32.98

MR 96.3367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.93224

PM7_Total_Energy_ev -3167.21784

PM7_Electronic_Energy_ev -24484.23883

PM7_Dipole_Debye 18.52127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 327.27

PM7_COSMO_Volue_cubic_ang 384.71

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 5.931

PM7_Global_Hardness_ev 2.9655

PM7_Global_Softness_ev 0.3372112628561794

PM7_Chemical_Potential_ev -7.0885

PM7_Electronigativity_ev 7.0885

PM7_Back_Donation_Energy_ev -0.741375

PM7_Electrophilicity_ev 8.471898878772551

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

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

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

InChI 1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1/fC17H20ClN2S/h19H/q+1

InChI_3D 1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,15,3,4,6,5,17,16,7,12,8,9,10,11,21,19,18,20/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s15;s8s9s16;s13s14s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/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;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;2.6012,.5067,0;2.5885,5.2567,0;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;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;

Duplicates ChEBI3647_p7;ChEBI3649_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p7.sdf

Formula	C₁₇H₂₀ClN₂S
MW	319.87
InChIKey	ZPEIMTDSQAKGNT-MBQLHOARNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	4.58
logP	3.5423
PSA	32.98
MR	96.3367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.93224
PM7_Total_Energy_ev	-3167.21784
PM7_Electronic_Energy_ev	-24484.23883
PM7_Dipole_Debye	18.52127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	327.27
PM7_COSMO_Volue_cubic_ang	384.71
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	5.931
PM7_Global_Hardness_ev	2.9655
PM7_Global_Softness_ev	0.3372112628561794
PM7_Chemical_Potential_ev	-7.0885
PM7_Electronigativity_ev	7.0885
PM7_Back_Donation_Energy_ev	-0.741375
PM7_Electrophilicity_ev	8.471898878772551
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C
InChI	1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1/fC17H20ClN2S/h19H/q+1
InChI_3D	1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,15,3,4,6,5,17,16,7,12,8,9,10,11,21,19,18,20/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s15;s8s9s16;s13s14s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/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;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;2.6012,.5067,0;2.5885,5.2567,0;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;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;
Duplicates	ChEBI3647_p7;ChEBI3649_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p7.sdf