CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3648_t0 (1423)

Formula C₁₇H₁₉ClN₂OS

MW 334.86

InChIKey LFDFWIIFGRXCFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.8634

PSA 48.77

MR 95.2869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.20307

PM7_Total_Energy_ev -3453.53202

PM7_Electronic_Energy_ev -26189.81826

PM7_Dipole_Debye 3.83898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.779

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 344.22

PM7_COSMO_Volue_cubic_ang 392.31

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 7.779

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 2.432910038932147

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-dimethyl-propan-1-amine oxide

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

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](O)(C)C)c1c(S2)cccc1

InChI 1/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3

InChI_3D 1S/C17H20ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12,21H,5,10-11H2,1-2H3/q+1

AuxInfo 1/0/N:13,14,1,2,15,3,4,6,5,16,17,7,12,8,9,10,11,22,18,19,20,21/E:(1,2)/CRV:20+1,21-1/rA:41nCCCCCCCCCCCCCCCCCNN+O-SClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s15;s8s9s16;s13s14s17;s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/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;3.5885,5.2594,0;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;

Duplicates ChEBI3648_t0;ChEBI3648_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3648_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3648_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3648_t0.sdf

Formula	C₁₇H₁₉ClN₂OS
MW	334.86
InChIKey	LFDFWIIFGRXCFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.8634
PSA	48.77
MR	95.2869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.20307
PM7_Total_Energy_ev	-3453.53202
PM7_Electronic_Energy_ev	-26189.81826
PM7_Dipole_Debye	3.83898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.779
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	344.22
PM7_COSMO_Volue_cubic_ang	392.31
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	7.779
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	2.432910038932147
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-dimethyl-propan-1-amine oxide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)[O-]
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](O)(C)C)c1c(S2)cccc1
InChI	1/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3
InChI_3D	1S/C17H20ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12,21H,5,10-11H2,1-2H3/q+1
AuxInfo	1/0/N:13,14,1,2,15,3,4,6,5,16,17,7,12,8,9,10,11,22,18,19,20,21/E:(1,2)/CRV:20+1,21-1/rA:41nCCCCCCCCCCCCCCCCCNN+O-SClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s15;s8s9s16;s13s14s17;s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/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;3.5885,5.2594,0;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;
Duplicates	ChEBI3648_t0;ChEBI3648_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3648_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3648_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3648_t0.sdf