CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196838_s0 (2539678)

Formula C₁₂H₁₀ClNS

MW 235.73

InChIKey BLLYLULIVKWRKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.8588

PSA 37.33

MR 69.4657

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.50725

PM7_Total_Energy_ev -2237.95042

PM7_Electronic_Energy_ev -13548.04963

PM7_Dipole_Debye 3.56689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 238.94

PM7_COSMO_Volue_cubic_ang 260.11

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.41987660971567

OPENEYE_Name (4~{a}~{R},10~{a}~{R})-8-chloro-10,10~{a}-dihydro-4~{a}~{H}-phenothiazine

SMILES c1cc(cc2c1SC3C=CC=CC3N2)Cl

Canonical_SMILES Clc1ccc2c(c1)N[C@H]1[C@H](S2)C=CC=C1

InChI 1/C12H10ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,9,11,14H

InChI_3D 1S/C12H10ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,9,11,14H/t9-,11-/m1/s1

AuxInfo 1/0/N:7,8,9,10,2,1,3,6,11,4,12,5,15,13,14/rA:25cCCCCCCCCCCCCNSClHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;d7;d8;s9;s10s11;s4s11;s5s12;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0057,0;;5.2154,.0028,0;5.2158,-1.0053,0;4.3415,.5094,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,.2525,0;5.6486,-1.2557,0;4.3406,1.0094,0;4.3417,-2.0068,0;3.4724,.5022,0;3.4731,-1.5059,0;2.5999,1.0067,0;

Duplicates CHEMBL5196838_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196838_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196838_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196838_s0.sdf

Formula	C₁₂H₁₀ClNS
MW	235.73
InChIKey	BLLYLULIVKWRKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.8588
PSA	37.33
MR	69.4657
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.50725
PM7_Total_Energy_ev	-2237.95042
PM7_Electronic_Energy_ev	-13548.04963
PM7_Dipole_Debye	3.56689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	238.94
PM7_COSMO_Volue_cubic_ang	260.11
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.41987660971567
OPENEYE_Name	(4~{a}~{R},10~{a}~{R})-8-chloro-10,10~{a}-dihydro-4~{a}~{H}-phenothiazine
SMILES	c1cc(cc2c1SC3C=CC=CC3N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)N[C@H]1[C@H](S2)C=CC=C1
InChI	1/C12H10ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,9,11,14H
InChI_3D	1S/C12H10ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,9,11,14H/t9-,11-/m1/s1
AuxInfo	1/0/N:7,8,9,10,2,1,3,6,11,4,12,5,15,13,14/rA:25cCCCCCCCCCCCCNSClHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;d7;d8;s9;s10s11;s4s11;s5s12;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0057,0;;5.2154,.0028,0;5.2158,-1.0053,0;4.3415,.5094,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,.2525,0;5.6486,-1.2557,0;4.3406,1.0094,0;4.3417,-2.0068,0;3.4724,.5022,0;3.4731,-1.5059,0;2.5999,1.0067,0;
Duplicates	CHEMBL5196838_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196838_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196838_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196838_s0.sdf