CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186728 (2528600)

Formula C₁₈H₁₁ClN₂O₂

MW 322.75

InChIKey YGNMNSHKKUNOFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.9343

PSA 55.24

MR 90.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.23596

PM7_Total_Energy_ev -3586.87146

PM7_Electronic_Energy_ev -25094.69391

PM7_Dipole_Debye 2.38761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -2.16

PM7_COSMO_Area_square_ang 319.26

PM7_COSMO_Volue_cubic_ang 349.96

PM7_Electron_Affinity_ev 2.16

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 6.675

PM7_Global_Hardness_ev 3.3375

PM7_Global_Softness_ev 0.299625468164794

PM7_Chemical_Potential_ev -5.4975

PM7_Electronigativity_ev 5.4975

PM7_Back_Donation_Energy_ev -0.834375

PM7_Electrophilicity_ev 4.527716292134832

OPENEYE_Name 3-chloro-6-phenoxy-phenazin-1-ol

SMILES c1ccc(cc1)Oc2cccc3c2nc4cc(cc(c4n3)O)Cl

Canonical_SMILES Clc1cc(O)c2c(c1)nc1c(n2)cccc1Oc1ccccc1

InChI 1/C18H11ClN2O2/c19-11-9-14-17(15(22)10-11)20-13-7-4-8-16(18(13)21-14)23-12-5-2-1-3-6-12/h1-10,22H

InChI_3D 1S/C18H11ClN2O2/c19-11-9-14-17(15(22)10-11)20-13-7-4-8-16(18(13)21-14)23-12-5-2-1-3-6-12/h1-10,22H

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,18,15,11,12,17,16,14,13,23,19,20,21,22/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s11;s12;d6s7;d8s13;s10d14;s9d10;d11s14;s12d13;s17;s15s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:-2.3887,4.3936,0;-2.3916,3.3936,0;-1.5241,4.8961,0;;.8679,-.4978,0;-1.5211,2.891,0;-.6536,4.3935,0;0,1.0056,0;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;-.6476,3.3884,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;.8679,2.5134,0;6.0817,1.5078,0;-2.8217,4.6436,0;-2.825,3.1442,0;-1.5248,5.3961,0;-.4327,-.2506,0;.8677,-.9978,0;-1.5226,2.391,0;-.2213,4.6448,0;-.4337,1.2543,0;4.3406,2.0149,0;5.6486,-.2501,0;4.7739,-1.7517,0;

Duplicates CHEMBL5186728

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186728.sdf

Formula	C₁₈H₁₁ClN₂O₂
MW	322.75
InChIKey	YGNMNSHKKUNOFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.9343
PSA	55.24
MR	90.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.23596
PM7_Total_Energy_ev	-3586.87146
PM7_Electronic_Energy_ev	-25094.69391
PM7_Dipole_Debye	2.38761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-2.16
PM7_COSMO_Area_square_ang	319.26
PM7_COSMO_Volue_cubic_ang	349.96
PM7_Electron_Affinity_ev	2.16
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	6.675
PM7_Global_Hardness_ev	3.3375
PM7_Global_Softness_ev	0.299625468164794
PM7_Chemical_Potential_ev	-5.4975
PM7_Electronigativity_ev	5.4975
PM7_Back_Donation_Energy_ev	-0.834375
PM7_Electrophilicity_ev	4.527716292134832
OPENEYE_Name	3-chloro-6-phenoxy-phenazin-1-ol
SMILES	c1ccc(cc1)Oc2cccc3c2nc4cc(cc(c4n3)O)Cl
Canonical_SMILES	Clc1cc(O)c2c(c1)nc1c(n2)cccc1Oc1ccccc1
InChI	1/C18H11ClN2O2/c19-11-9-14-17(15(22)10-11)20-13-7-4-8-16(18(13)21-14)23-12-5-2-1-3-6-12/h1-10,22H
InChI_3D	1S/C18H11ClN2O2/c19-11-9-14-17(15(22)10-11)20-13-7-4-8-16(18(13)21-14)23-12-5-2-1-3-6-12/h1-10,22H
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,18,15,11,12,17,16,14,13,23,19,20,21,22/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s11;s12;d6s7;d8s13;s10d14;s9d10;d11s14;s12d13;s17;s15s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:-2.3887,4.3936,0;-2.3916,3.3936,0;-1.5241,4.8961,0;;.8679,-.4978,0;-1.5211,2.891,0;-.6536,4.3935,0;0,1.0056,0;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;-.6476,3.3884,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;.8679,2.5134,0;6.0817,1.5078,0;-2.8217,4.6436,0;-2.825,3.1442,0;-1.5248,5.3961,0;-.4327,-.2506,0;.8677,-.9978,0;-1.5226,2.391,0;-.2213,4.6448,0;-.4337,1.2543,0;4.3406,2.0149,0;5.6486,-.2501,0;4.7739,-1.7517,0;
Duplicates	CHEMBL5186728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186728.sdf