CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31423_m2_p7 (9410)

Formula C₂₂H₂₅ClN₃OS₂

MW 447.03

InChIKey CFOYBMUYCBSDAL-ROXDNQLMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.5338

PSA 87.38

MR 134.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.40932

PM7_Total_Energy_ev -4507.92307

PM7_Electronic_Energy_ev -39933.53006

PM7_Dipole_Debye 10.60323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.069

PM7_LUMO_Energy_ev -3.922

PM7_COSMO_Area_square_ang 414.93

PM7_COSMO_Volue_cubic_ang 510.3

PM7_Electron_Affinity_ev 3.922

PM7_Ionization_Energy_ev 10.069

PM7_Energy_Gap_ev 6.147

PM7_Global_Hardness_ev 3.0735

PM7_Global_Softness_ev 0.32536196518626975

PM7_Chemical_Potential_ev -6.9955

PM7_Electronigativity_ev 6.9955

PM7_Back_Donation_Energy_ev -0.768375

PM7_Electrophilicity_ev 7.961122539450138

OPENEYE_Name 8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[NH+]4CCC5(CC4)NC(=O)CS5

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@]3(CC1)SCC(=O)N3)c1c(S2)cccc1

InChI 1/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)/p+1/fC22H25ClN3OS2/h24-25H/q+1

InChI_3D 1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)/p+1

AuxInfo 1/1/N:1,2,20,3,4,6,5,15,16,22,21,17,18,7,14,12,8,9,10,11,13,19,29,23,25,24,26,28,27/E:(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;;;s15;s16;s15s16;;s20;s20;s13s19;s8s9s21;s17s18s22;d13;s10s11;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s23;s25;/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;5.2704,7.6732,0;4.4941,8.3179,0;4.2288,5.8599,0;2.8929,6.9805,0;3.5803,5.0869,0;2.2445,6.2074,0;3.8903,6.8009,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;4.8973,6.7358,0;2.6012,.5067,0;2.5885,5.2567,0;6.2394,7.9201,0;2.6038,-1.5046,0;3.6412,7.7788,0;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;4.1843,8.7103,0;4.852,8.667,0;4.6624,6.1088,0;4.5497,5.4765,0;2.4602,7.2309,0;3.0651,7.4499,0;4.0138,4.8376,0;3.4109,4.6164,0;1.8112,5.958,0;1.9233,6.5906,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;5.1644,6.3132,0;2.0961,5.1697,0;

Duplicates ChEBI31423_m2_p7;ChEBI135727_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p7.sdf

Formula	C₂₂H₂₅ClN₃OS₂
MW	447.03
InChIKey	CFOYBMUYCBSDAL-ROXDNQLMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.5338
PSA	87.38
MR	134.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.40932
PM7_Total_Energy_ev	-4507.92307
PM7_Electronic_Energy_ev	-39933.53006
PM7_Dipole_Debye	10.60323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.069
PM7_LUMO_Energy_ev	-3.922
PM7_COSMO_Area_square_ang	414.93
PM7_COSMO_Volue_cubic_ang	510.3
PM7_Electron_Affinity_ev	3.922
PM7_Ionization_Energy_ev	10.069
PM7_Energy_Gap_ev	6.147
PM7_Global_Hardness_ev	3.0735
PM7_Global_Softness_ev	0.32536196518626975
PM7_Chemical_Potential_ev	-6.9955
PM7_Electronigativity_ev	6.9955
PM7_Back_Donation_Energy_ev	-0.768375
PM7_Electrophilicity_ev	7.961122539450138
OPENEYE_Name	8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[NH+]4CCC5(CC4)NC(=O)CS5
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@]3(CC1)SCC(=O)N3)c1c(S2)cccc1
InChI	1/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)/p+1/fC22H25ClN3OS2/h24-25H/q+1
InChI_3D	1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)/p+1
AuxInfo	1/1/N:1,2,20,3,4,6,5,15,16,22,21,17,18,7,14,12,8,9,10,11,13,19,29,23,25,24,26,28,27/E:(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;;;s15;s16;s15s16;;s20;s20;s13s19;s8s9s21;s17s18s22;d13;s10s11;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s23;s25;/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;5.2704,7.6732,0;4.4941,8.3179,0;4.2288,5.8599,0;2.8929,6.9805,0;3.5803,5.0869,0;2.2445,6.2074,0;3.8903,6.8009,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;4.8973,6.7358,0;2.6012,.5067,0;2.5885,5.2567,0;6.2394,7.9201,0;2.6038,-1.5046,0;3.6412,7.7788,0;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;4.1843,8.7103,0;4.852,8.667,0;4.6624,6.1088,0;4.5497,5.4765,0;2.4602,7.2309,0;3.0651,7.4499,0;4.0138,4.8376,0;3.4109,4.6164,0;1.8112,5.958,0;1.9233,6.5906,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;5.1644,6.3132,0;2.0961,5.1697,0;
Duplicates	ChEBI31423_m2_p7;ChEBI135727_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p7.sdf