CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189005 (2531032)

Formula C₂₁H₁₆ClNO₂S

MW 381.88

InChIKey CZVAEGGILKBVIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.9945

PSA 54.84

MR 108.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.61699

PM7_Total_Energy_ev -4015.22259

PM7_Electronic_Energy_ev -31900.28934

PM7_Dipole_Debye 2.75219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.854

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 372.45

PM7_COSMO_Volue_cubic_ang 428.75

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 7.854

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 2.527541022964509

OPENEYE_Name methyl 3-[(2-chlorophenothiazin-10-yl)methyl]benzoate

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4cccc(c4)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)CN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C21H16ClNO2S/c1-25-21(24)15-6-4-5-14(11-15)13-23-17-7-2-3-8-19(17)26-20-10-9-16(22)12-18(20)23/h2-12H,13H2,1H3

InChI_3D 1S/C21H16ClNO2S/c1-25-21(24)15-6-4-5-14(11-15)13-23-17-7-2-3-8-19(17)26-20-10-9-16(22)12-18(20)23/h2-12H,13H2,1H3

AuxInfo 1/0/N:20,1,2,3,5,4,6,7,9,8,10,11,21,13,12,18,14,15,16,17,19,26,22,23,24,25/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;d8;;;s4d10;d5s10;d6;s11;d7s14;s8d15;s9d11;s12;;s13;s14s15s21;d19;s19s20;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;/rC:;0,-1.0057,0;3.4593,4.0219,0;2.5905,4.5171,0;3.462,3.0167,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.727,3.0121,0;4.3415,.5094,0;1.7243,4.0173,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;.8577,4.5162,0;-.8744,4.5141,0;2.5985,1.5067,0;2.6012,.5067,0;.8565,5.5162,0;-.0077,4.0152,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;3.8913,4.2737,0;2.5891,5.0171,0;3.8964,2.7691,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;1.2939,2.7622,0;4.3406,1.0094,0;-1.1238,4.0808,0;-.6249,4.9474,0;-1.3077,4.7636,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates CHEMBL5189005

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189005.sdf

Formula	C₂₁H₁₆ClNO₂S
MW	381.88
InChIKey	CZVAEGGILKBVIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.9945
PSA	54.84
MR	108.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.61699
PM7_Total_Energy_ev	-4015.22259
PM7_Electronic_Energy_ev	-31900.28934
PM7_Dipole_Debye	2.75219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.854
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	372.45
PM7_COSMO_Volue_cubic_ang	428.75
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	7.854
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	2.527541022964509
OPENEYE_Name	methyl 3-[(2-chlorophenothiazin-10-yl)methyl]benzoate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4cccc(c4)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)CN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C21H16ClNO2S/c1-25-21(24)15-6-4-5-14(11-15)13-23-17-7-2-3-8-19(17)26-20-10-9-16(22)12-18(20)23/h2-12H,13H2,1H3
InChI_3D	1S/C21H16ClNO2S/c1-25-21(24)15-6-4-5-14(11-15)13-23-17-7-2-3-8-19(17)26-20-10-9-16(22)12-18(20)23/h2-12H,13H2,1H3
AuxInfo	1/0/N:20,1,2,3,5,4,6,7,9,8,10,11,21,13,12,18,14,15,16,17,19,26,22,23,24,25/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;d8;;;s4d10;d5s10;d6;s11;d7s14;s8d15;s9d11;s12;;s13;s14s15s21;d19;s19s20;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;/rC:;0,-1.0057,0;3.4593,4.0219,0;2.5905,4.5171,0;3.462,3.0167,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.727,3.0121,0;4.3415,.5094,0;1.7243,4.0173,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;.8577,4.5162,0;-.8744,4.5141,0;2.5985,1.5067,0;2.6012,.5067,0;.8565,5.5162,0;-.0077,4.0152,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;3.8913,4.2737,0;2.5891,5.0171,0;3.8964,2.7691,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;1.2939,2.7622,0;4.3406,1.0094,0;-1.1238,4.0808,0;-.6249,4.9474,0;-1.3077,4.7636,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	CHEMBL5189005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189005.sdf