CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111952 (13066)

Formula C₁₄H₁₀ClNO₂

MW 259.69

InChIKey KHISCTNTKATZDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

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 0

XLogP3 0

XLogP 2.94

logP 3.7608

PSA 29.54

MR 73.699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.38793

PM7_Total_Energy_ev -2897.25796

PM7_Electronic_Energy_ev -18663.66573

PM7_Dipole_Debye 2.87558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 257.89

PM7_COSMO_Volue_cubic_ang 283.31

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 2.594363200207469

OPENEYE_Name 2-chloro-1-phenoxazin-10-yl-ethanone

SMILES c1ccc2c(c1)N(c3ccccc3O2)C(=O)CCl

Canonical_SMILES ClCC(=O)N1c2ccccc2Oc2c1cccc2

InChI 1/C14H10ClNO2/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2

InChI_3D 1S/C14H10ClNO2/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,18,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:28nCCCCCCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;d13;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;3.4612,2.759,0;2.6012,.5067,0;1.7292,2.7544,0;2.6038,-1.5046,0;4.3259,3.2613,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.7124,2.3267,0;3.2101,3.1913,0;

Duplicates CHEMBL111952

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111952.sdf

Formula	C₁₄H₁₀ClNO₂
MW	259.69
InChIKey	KHISCTNTKATZDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
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	0
XLogP3	0
XLogP	2.94
logP	3.7608
PSA	29.54
MR	73.699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.38793
PM7_Total_Energy_ev	-2897.25796
PM7_Electronic_Energy_ev	-18663.66573
PM7_Dipole_Debye	2.87558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	257.89
PM7_COSMO_Volue_cubic_ang	283.31
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	2.594363200207469
OPENEYE_Name	2-chloro-1-phenoxazin-10-yl-ethanone
SMILES	c1ccc2c(c1)N(c3ccccc3O2)C(=O)CCl
Canonical_SMILES	ClCC(=O)N1c2ccccc2Oc2c1cccc2
InChI	1/C14H10ClNO2/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2
InChI_3D	1S/C14H10ClNO2/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,18,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:28nCCCCCCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;d13;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;3.4612,2.759,0;2.6012,.5067,0;1.7292,2.7544,0;2.6038,-1.5046,0;4.3259,3.2613,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.7124,2.3267,0;3.2101,3.1913,0;
Duplicates	CHEMBL111952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111952.sdf