CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193794 (2536339)

Formula C₁₄H₁₁ClN₂O

MW 258.71

InChIKey WOQAVXJMNHSODC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.7588

PSA 46.01

MR 74.009

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.35113

PM7_Total_Energy_ev -2801.65323

PM7_Electronic_Energy_ev -17995.01358

PM7_Dipole_Debye 2.15358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -1.968

PM7_COSMO_Area_square_ang 266.57

PM7_COSMO_Volue_cubic_ang 286.77

PM7_Electron_Affinity_ev 1.968

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 4.232586262924667

OPENEYE_Name 3-chloro-6,7-dimethyl-phenazin-1-ol

SMILES c1cc2c(c(c1C)C)nc3cc(cc(c3n2)O)Cl

Canonical_SMILES Clc1cc(O)c2c(c1)nc1c(n2)ccc(c1C)C

InChI 1/C14H11ClN2O/c1-7-3-4-10-13(8(7)2)17-11-5-9(15)6-12(18)14(11)16-10/h3-6,18H,1-2H3

InChI_3D 1S/C14H11ClN2O/c1-7-3-4-10-13(8(7)2)17-11-5-9(15)6-12(18)14(11)16-10/h3-6,18H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,12,7,8,11,9,10,18,15,16,17/rA:29nCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;;s1;d5;s2;d3;s6s7;s8;s4d10;s3d4;s5;s6;d7s10;s8d9;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s17;/rC:;.8679,-.4978,0;4.3415,1.5149,0;5.2158,.0003,0;0,1.0056,0;.8679,1.5134,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;-.8675,1.5031,0;.8679,2.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4327,-.2506,0;.8677,-.9978,0;4.3406,2.0149,0;5.6486,-.2501,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.7739,-1.7517,0;

Duplicates CHEMBL5193794

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193794.sdf

Formula	C₁₄H₁₁ClN₂O
MW	258.71
InChIKey	WOQAVXJMNHSODC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.7588
PSA	46.01
MR	74.009
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.35113
PM7_Total_Energy_ev	-2801.65323
PM7_Electronic_Energy_ev	-17995.01358
PM7_Dipole_Debye	2.15358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-1.968
PM7_COSMO_Area_square_ang	266.57
PM7_COSMO_Volue_cubic_ang	286.77
PM7_Electron_Affinity_ev	1.968
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	4.232586262924667
OPENEYE_Name	3-chloro-6,7-dimethyl-phenazin-1-ol
SMILES	c1cc2c(c(c1C)C)nc3cc(cc(c3n2)O)Cl
Canonical_SMILES	Clc1cc(O)c2c(c1)nc1c(n2)ccc(c1C)C
InChI	1/C14H11ClN2O/c1-7-3-4-10-13(8(7)2)17-11-5-9(15)6-12(18)14(11)16-10/h3-6,18H,1-2H3
InChI_3D	1S/C14H11ClN2O/c1-7-3-4-10-13(8(7)2)17-11-5-9(15)6-12(18)14(11)16-10/h3-6,18H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,12,7,8,11,9,10,18,15,16,17/rA:29nCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;;s1;d5;s2;d3;s6s7;s8;s4d10;s3d4;s5;s6;d7s10;s8d9;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s17;/rC:;.8679,-.4978,0;4.3415,1.5149,0;5.2158,.0003,0;0,1.0056,0;.8679,1.5134,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;-.8675,1.5031,0;.8679,2.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4327,-.2506,0;.8677,-.9978,0;4.3406,2.0149,0;5.6486,-.2501,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.7739,-1.7517,0;
Duplicates	CHEMBL5193794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193794.sdf