CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193289_t0 (2535774)

Formula C₁₉H₁₃ClN₂O₂S

MW 368.84

InChIKey OEASWSQASSKSTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 6.5307

PSA 78.2

MR 104.684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.7492

PM7_Total_Energy_ev -3912.211

PM7_Electronic_Energy_ev -29758.47682

PM7_Dipole_Debye 6.06717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 349.22

PM7_COSMO_Volue_cubic_ang 402.39

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 3.2826534941763725

OPENEYE_Name 2-chloro-10-[(3-nitrophenyl)methyl]phenothiazine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4cccc(c4)[N+](=O)[O-]

Canonical_SMILES Clc1ccc2c(c1)N(Cc1cccc(c1)[N](=O)O)c1c(S2)cccc1

InChI 1/C19H13ClN2O2S/c20-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)25-19)12-13-4-3-5-15(10-13)22(23)24/h1-11H,12H2

InChI_3D 1S/C19H14ClN2O2S/c20-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)25-19)12-13-4-3-5-15(10-13)22(23)24/h1-11H,12H2,(H,23,24)

AuxInfo 1/0/N:1,2,3,4,6,5,7,9,8,10,11,19,12,18,15,13,14,16,17,25,20,21,22,23,24/E:(23,24)/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCCCNN+O-OSClHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;;;s4d10;d5;s11;d6s10;d7s13;s8d14;s9d11;s12;s13s14s19;s15;s21;d21;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;/rC:;0,-1.0057,0;1.7222,4.0057,0;1.7292,3.0057,0;.8679,.5079,0;2.5906,4.5118,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;3.4643,3.0129,0;4.3415,.5094,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;3.4661,4.018,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5985,1.5067,0;2.6012,.5067,0;4.33,4.5216,0;4.3259,5.5216,0;5.1981,4.0252,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;1.2878,4.2532,0;1.2972,2.7539,0;.8679,1.0079,0;2.5871,5.0118,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;3.8976,2.7634,0;4.3406,1.0094,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates CHEMBL5193289_t0;CHEMBL5193289_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193289_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193289_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193289_t0.sdf

Formula	C₁₉H₁₃ClN₂O₂S
MW	368.84
InChIKey	OEASWSQASSKSTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	6.5307
PSA	78.2
MR	104.684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.7492
PM7_Total_Energy_ev	-3912.211
PM7_Electronic_Energy_ev	-29758.47682
PM7_Dipole_Debye	6.06717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	349.22
PM7_COSMO_Volue_cubic_ang	402.39
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	3.2826534941763725
OPENEYE_Name	2-chloro-10-[(3-nitrophenyl)methyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4cccc(c4)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc2c(c1)N(Cc1cccc(c1)[N](=O)O)c1c(S2)cccc1
InChI	1/C19H13ClN2O2S/c20-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)25-19)12-13-4-3-5-15(10-13)22(23)24/h1-11H,12H2
InChI_3D	1S/C19H14ClN2O2S/c20-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)25-19)12-13-4-3-5-15(10-13)22(23)24/h1-11H,12H2,(H,23,24)
AuxInfo	1/0/N:1,2,3,4,6,5,7,9,8,10,11,19,12,18,15,13,14,16,17,25,20,21,22,23,24/E:(23,24)/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCCCNN+O-OSClHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;;;s4d10;d5;s11;d6s10;d7s13;s8d14;s9d11;s12;s13s14s19;s15;s21;d21;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;/rC:;0,-1.0057,0;1.7222,4.0057,0;1.7292,3.0057,0;.8679,.5079,0;2.5906,4.5118,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;3.4643,3.0129,0;4.3415,.5094,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;3.4661,4.018,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5985,1.5067,0;2.6012,.5067,0;4.33,4.5216,0;4.3259,5.5216,0;5.1981,4.0252,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;1.2878,4.2532,0;1.2972,2.7539,0;.8679,1.0079,0;2.5871,5.0118,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;3.8976,2.7634,0;4.3406,1.0094,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	CHEMBL5193289_t0;CHEMBL5193289_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193289_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193289_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193289_t0.sdf