CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195093 (2537766)

Formula C₁₉H₁₄ClNOS

MW 339.84

InChIKey PVOCCJMYANJSGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.9135

PSA 48.77

MR 99.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.06508

PM7_Total_Energy_ev -3447.2959

PM7_Electronic_Energy_ev -25706.13806

PM7_Dipole_Debye 2.18011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.827

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 331.29

PM7_COSMO_Volue_cubic_ang 381.01

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 7.827

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.2025

PM7_Electronigativity_ev 4.2025

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 2.4363369085391087

OPENEYE_Name 4-[(2-chlorophenothiazin-10-yl)methyl]phenol

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C19H14ClNOS/c20-14-7-10-19-17(11-14)21(12-13-5-8-15(22)9-6-13)16-3-1-2-4-18(16)23-19/h1-11,22H,12H2

InChI_3D 1S/C19H14ClNOS/c20-14-7-10-19-17(11-14)21(12-13-5-8-15(22)9-6-13)16-3-1-2-4-18(16)23-19/h1-11,22H,12H2

AuxInfo 1/0/N:1,2,5,8,3,4,10,6,7,9,11,19,12,18,15,13,14,16,17,23,20,21,22/E:(5,6)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCNOSClHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;;s3d4;d5;s11;s6d7;d8s13;s9d14;s10d11;s12;s13s14s19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;/rC:;0,-1.0057,0;1.727,3.0019,0;3.462,3.0065,0;.8679,.5079,0;1.7243,4.0071,0;3.4593,4.0117,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;2.5905,4.5171,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5985,1.5067,0;2.6012,.5067,0;2.5878,5.5171,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;1.2951,2.7501,0;3.8953,2.757,0;.8679,1.0079,0;1.2899,4.2546,0;3.8924,4.2616,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0985,1.508,0;2.0985,1.5054,0;2.1541,5.7659,0;

Duplicates CHEMBL5195093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195093.sdf

Formula	C₁₉H₁₄ClNOS
MW	339.84
InChIKey	PVOCCJMYANJSGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.9135
PSA	48.77
MR	99.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.06508
PM7_Total_Energy_ev	-3447.2959
PM7_Electronic_Energy_ev	-25706.13806
PM7_Dipole_Debye	2.18011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.827
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	331.29
PM7_COSMO_Volue_cubic_ang	381.01
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	7.827
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.2025
PM7_Electronigativity_ev	4.2025
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	2.4363369085391087
OPENEYE_Name	4-[(2-chlorophenothiazin-10-yl)methyl]phenol
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)Cc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C19H14ClNOS/c20-14-7-10-19-17(11-14)21(12-13-5-8-15(22)9-6-13)16-3-1-2-4-18(16)23-19/h1-11,22H,12H2
InChI_3D	1S/C19H14ClNOS/c20-14-7-10-19-17(11-14)21(12-13-5-8-15(22)9-6-13)16-3-1-2-4-18(16)23-19/h1-11,22H,12H2
AuxInfo	1/0/N:1,2,5,8,3,4,10,6,7,9,11,19,12,18,15,13,14,16,17,23,20,21,22/E:(5,6)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCNOSClHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;;s3d4;d5;s11;s6d7;d8s13;s9d14;s10d11;s12;s13s14s19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;/rC:;0,-1.0057,0;1.727,3.0019,0;3.462,3.0065,0;.8679,.5079,0;1.7243,4.0071,0;3.4593,4.0117,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;2.5959,2.5067,0;1.7358,0,0;3.4735,.0022,0;2.5905,4.5171,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5985,1.5067,0;2.6012,.5067,0;2.5878,5.5171,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;1.2951,2.7501,0;3.8953,2.757,0;.8679,1.0079,0;1.2899,4.2546,0;3.8924,4.2616,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0985,1.508,0;2.0985,1.5054,0;2.1541,5.7659,0;
Duplicates	CHEMBL5195093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195093.sdf