CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9566_s0_p7 (4360)

Formula C₂₁H₂₇N₂S₂

MW 371.58

InChIKey KLBQZWRITKRQQV-DFDALXFXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 5.6

logP 6.1027

PSA 58.28

MR 118.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.34615

PM7_Total_Energy_ev -3663.60492

PM7_Electronic_Energy_ev -32155.90326

PM7_Dipole_Debye 17.86015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 385.35

PM7_COSMO_Volue_cubic_ang 459.3

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 5.999

PM7_Global_Hardness_ev 2.9995

PM7_Global_Softness_ev 0.33338889814969164

PM7_Chemical_Potential_ev -6.7255

PM7_Electronigativity_ev 6.7255

PM7_Back_Donation_Energy_ev -0.749875

PM7_Electrophilicity_ev 7.539981705284214

OPENEYE_Name 10-[2-[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]ethyl]-2-methylsulfanyl-phenothiazine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)SC)CCC4CCCC[NH+]4C

Canonical_SMILES CSc1ccc2c(c1)N(CC[C@@H]1CCCC[N@H+]1C)c1c(S2)cccc1

InChI 1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1/fC21H27N2S2/h22H/q+1

InChI_3D 1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:18,19,1,2,13,14,15,3,4,6,5,20,16,21,7,17,12,8,9,10,11,23,22,25,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;s13;s14;s15;;;s17;s20;s8s9s21;s16s17s18;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;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;2.2921,5.9658,0;1.3066,5.7963,0;2.9362,5.2008,0;.9616,4.8521,0;2.5912,4.2567,0;.0838,3.2075,0;6.0824,1.5022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;1.6021,4.0776,0;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;2.7252,6.2157,0;2.1221,6.4361,0;1.3082,6.2963,0;.8143,5.8842,0;3.3691,4.9507,0;3.2573,5.5841,0;.5294,5.1035,0;.6382,4.4708,0;3.0836,4.1702,0;-.1648,3.6413,0;.3324,2.7736,0;-.3501,2.9589,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;1.7735,3.6078,0;

Duplicates ChEBI9566_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p7.sdf

Formula	C₂₁H₂₇N₂S₂
MW	371.58
InChIKey	KLBQZWRITKRQQV-DFDALXFXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	5.6
logP	6.1027
PSA	58.28
MR	118.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.34615
PM7_Total_Energy_ev	-3663.60492
PM7_Electronic_Energy_ev	-32155.90326
PM7_Dipole_Debye	17.86015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	385.35
PM7_COSMO_Volue_cubic_ang	459.3
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	5.999
PM7_Global_Hardness_ev	2.9995
PM7_Global_Softness_ev	0.33338889814969164
PM7_Chemical_Potential_ev	-6.7255
PM7_Electronigativity_ev	6.7255
PM7_Back_Donation_Energy_ev	-0.749875
PM7_Electrophilicity_ev	7.539981705284214
OPENEYE_Name	10-[2-[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]ethyl]-2-methylsulfanyl-phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)SC)CCC4CCCC[NH+]4C
Canonical_SMILES	CSc1ccc2c(c1)N(CC[C@@H]1CCCC[N@H+]1C)c1c(S2)cccc1
InChI	1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1/fC21H27N2S2/h22H/q+1
InChI_3D	1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:18,19,1,2,13,14,15,3,4,6,5,20,16,21,7,17,12,8,9,10,11,23,22,25,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;s13;s14;s15;;;s17;s20;s8s9s21;s16s17s18;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;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;2.2921,5.9658,0;1.3066,5.7963,0;2.9362,5.2008,0;.9616,4.8521,0;2.5912,4.2567,0;.0838,3.2075,0;6.0824,1.5022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;1.6021,4.0776,0;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;2.7252,6.2157,0;2.1221,6.4361,0;1.3082,6.2963,0;.8143,5.8842,0;3.3691,4.9507,0;3.2573,5.5841,0;.5294,5.1035,0;.6382,4.4708,0;3.0836,4.1702,0;-.1648,3.6413,0;.3324,2.7736,0;-.3501,2.9589,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;1.7735,3.6078,0;
Duplicates	ChEBI9566_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p7.sdf