CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192918 (2535366)

Formula C₂₀H₁₆N₂S

MW 316.42

InChIKey CMGQSNXUHBEPQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 6.2577

PSA 63.35

MR 102.026

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.51219

PM7_Total_Energy_ev -3221.11271

PM7_Electronic_Energy_ev -23872.78444

PM7_Dipole_Debye 4.25113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.592

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 338.52

PM7_COSMO_Volue_cubic_ang 377.17

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 7.592

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -3.977

PM7_Electronigativity_ev 3.977

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 2.1876250345781467

OPENEYE_Name 4-[1-(10~{H}-phenothiazin-2-yl)vinyl]aniline

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)N

Canonical_SMILES Nc1ccc(cc1)C(=C)c1ccc2c(c1)Nc1c(S2)cccc1

InChI 1/C20H16N2S/c1-13(14-6-9-16(21)10-7-14)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)23-20/h2-12,22H,1,21H2

InChI_3D 1S/C20H16N2S/c1-13(14-6-9-16(21)10-7-14)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)23-20/h2-12,22H,1,21H2

AuxInfo 1/0/N:19,1,2,6,9,3,4,5,7,8,10,11,20,12,13,16,14,15,17,18,22,21,23/E:(6,7)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s11;s7d8;d9s14;s10d15;;s12s13d19;s14s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;s22;s22;/rC:;0,-1.0057,0;7.5931,-1.3738,0;8.4617,.1281,0;5.2158,-1.0053,0;.8679,.5079,0;8.4633,-1.877,0;9.3318,-.3751,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;7.5967,-.3738,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;9.3371,-1.3802,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0824,1.5022,0;6.0818,.5022,0;2.6012,.5067,0;10.2028,-1.8808,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;7.1596,-1.6229,0;8.4613,.6281,0;5.6486,-1.2557,0;.8679,1.0079,0;8.4615,-2.377,0;9.7643,-.1241,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;5.6496,1.7525,0;6.5156,1.7519,0;2.5999,1.0067,0;10.2024,-2.3808,0;10.636,-1.6311,0;

Duplicates CHEMBL5192918

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192918.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192918.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192918.sdf

Formula	C₂₀H₁₆N₂S
MW	316.42
InChIKey	CMGQSNXUHBEPQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	6.2577
PSA	63.35
MR	102.026
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.51219
PM7_Total_Energy_ev	-3221.11271
PM7_Electronic_Energy_ev	-23872.78444
PM7_Dipole_Debye	4.25113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.592
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	338.52
PM7_COSMO_Volue_cubic_ang	377.17
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	7.592
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-3.977
PM7_Electronigativity_ev	3.977
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	2.1876250345781467
OPENEYE_Name	4-[1-(10~{H}-phenothiazin-2-yl)vinyl]aniline
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)N
Canonical_SMILES	Nc1ccc(cc1)C(=C)c1ccc2c(c1)Nc1c(S2)cccc1
InChI	1/C20H16N2S/c1-13(14-6-9-16(21)10-7-14)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)23-20/h2-12,22H,1,21H2
InChI_3D	1S/C20H16N2S/c1-13(14-6-9-16(21)10-7-14)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)23-20/h2-12,22H,1,21H2
AuxInfo	1/0/N:19,1,2,6,9,3,4,5,7,8,10,11,20,12,13,16,14,15,17,18,22,21,23/E:(6,7)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s11;s7d8;d9s14;s10d15;;s12s13d19;s14s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;s22;s22;/rC:;0,-1.0057,0;7.5931,-1.3738,0;8.4617,.1281,0;5.2158,-1.0053,0;.8679,.5079,0;8.4633,-1.877,0;9.3318,-.3751,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;7.5967,-.3738,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;9.3371,-1.3802,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0824,1.5022,0;6.0818,.5022,0;2.6012,.5067,0;10.2028,-1.8808,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;7.1596,-1.6229,0;8.4613,.6281,0;5.6486,-1.2557,0;.8679,1.0079,0;8.4615,-2.377,0;9.7643,-.1241,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;5.6496,1.7525,0;6.5156,1.7519,0;2.5999,1.0067,0;10.2024,-2.3808,0;10.636,-1.6311,0;
Duplicates	CHEMBL5192918
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192918.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192918.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192918.sdf