CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31423_m2_p0 (9409)

Formula C₂₂H₂₄ClN₃OS₂

MW 446.02

InChIKey CFOYBMUYCBSDAL-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.3196

PSA 86.18

MR 133.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.51322

PM7_Total_Energy_ev -4500.89609

PM7_Electronic_Energy_ev -39485.62743

PM7_Dipole_Debye 5.53646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.76

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 414.68

PM7_COSMO_Volue_cubic_ang 513.03

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 7.76

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 2.4878647137431424

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCC5(CC4)NC(=O)CS5

Canonical_SMILES Clc1ccc2c(c1)N(CCCN1CCC3(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)/f/h24H

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)

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:53nCCCCCCCCCCCCCCCCCCCCCCNNNOSSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0875,8.0823,0;2.0786,8.076,0;3.4576,6.0241,0;1.714,6.0219,0;3.4589,5.0151,0;1.7153,5.0129,0;2.5928,6.5264,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;3.4054,7.1247,0;2.6012,.5067,0;2.5905,4.5067,0;3.6703,8.895,0;2.6038,-1.5046,0;1.7728,7.1144,0;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;1.5888,8.1769,0;2.1277,8.5736,0;3.6292,6.4937,0;3.95,5.9373,0;1.2216,5.935,0;1.5435,6.4919,0;3.951,5.1033,0;3.632,4.546,0;1.5442,4.543,0;1.2228,5.0994,0;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;3.8819,6.9732,0;

Duplicates ChEBI31423_m2_p0;ChEBI135727_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p0.sdf

Formula	C₂₂H₂₄ClN₃OS₂
MW	446.02
InChIKey	CFOYBMUYCBSDAL-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.3196
PSA	86.18
MR	133.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.51322
PM7_Total_Energy_ev	-4500.89609
PM7_Electronic_Energy_ev	-39485.62743
PM7_Dipole_Debye	5.53646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.76
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	414.68
PM7_COSMO_Volue_cubic_ang	513.03
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	7.76
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	2.4878647137431424
OPENEYE_Name	8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCC5(CC4)NC(=O)CS5
Canonical_SMILES	Clc1ccc2c(c1)N(CCCN1CCC3(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)/f/h24H
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)
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:53nCCCCCCCCCCCCCCCCCCCCCCNNNOSSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0875,8.0823,0;2.0786,8.076,0;3.4576,6.0241,0;1.714,6.0219,0;3.4589,5.0151,0;1.7153,5.0129,0;2.5928,6.5264,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;3.4054,7.1247,0;2.6012,.5067,0;2.5905,4.5067,0;3.6703,8.895,0;2.6038,-1.5046,0;1.7728,7.1144,0;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;1.5888,8.1769,0;2.1277,8.5736,0;3.6292,6.4937,0;3.95,5.9373,0;1.2216,5.935,0;1.5435,6.4919,0;3.951,5.1033,0;3.632,4.546,0;1.5442,4.543,0;1.2228,5.0994,0;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;3.8819,6.9732,0;
Duplicates	ChEBI31423_m2_p0;ChEBI135727_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31423_m2_p0.sdf