CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185204_t1 (2526967)

Formula C₁₇H₁₁ClN₂O₂

MW 310.74

InChIKey GRKUXAZBYAZQSX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.2981

PSA 58.89

MR 87.5477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.69579

PM7_Total_Energy_ev -3465.37355

PM7_Electronic_Energy_ev -23283.15041

PM7_Dipole_Debye 6.71056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 311

PM7_COSMO_Volue_cubic_ang 336.79

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -5.387

PM7_Electronigativity_ev 5.387

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 3.951493600217865

OPENEYE_Name 3-(6-chloro-1~{H}-benzimidazol-2-yl)-6-methyl-chromen-2-one

SMILES c1cc2c(cc1C)cc(c(=O)o2)c3[nH]c4cc(ccc4n3)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(n2)c1cc2cc(C)ccc2oc1=O

InChI 1/C17H11ClN2O2/c1-9-2-5-15-10(6-9)7-12(17(21)22-15)16-19-13-4-3-11(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)/f/h20H

InChI_3D 1S/C17H11ClN2O2/c1-9-2-5-15-10(6-9)7-12(17(21)22-15)16-19-13-4-3-11(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)

AuxInfo 1/1/N:17,1,4,2,3,5,14,6,8,7,12,15,10,9,11,13,16,22,19,18,20,21/F:m/rA:33nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s6;s2d9;s3d7;s4d6;;s7;s13d14;s15;s8;s9s13;s10d13;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;/rC:7.7986,-.3709,0;.868,-.4979,0;7.3032,.5044,0;;6.2928,-1.235,0;.868,1.5137,0;5.7917,-.3697,0;7.2934,-1.2405,0;1.736,1.0058,0;1.736,-.0013,0;6.2962,.5017,0;0,1.0058,0;3.2858,.5022,0;4.7902,-.3685,0;4.2858,.5023,0;4.7905,1.3737,0;7.7899,-2.1086,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2907,2.2398,0;5.7996,1.3744,0;-.8675,1.5033,0;8.2986,-.3737,0;.8677,-.9979,0;7.5545,.9367,0;-.4327,-.2506,0;6.0419,-1.6675,0;.868,2.0137,0;4.5403,-.8015,0;7.3559,-2.3568,0;8.2239,-1.8604,0;8.0382,-2.5426,0;2.8483,1.7923,0;

Duplicates CHEMBL5185204_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t1.sdf

Formula	C₁₇H₁₁ClN₂O₂
MW	310.74
InChIKey	GRKUXAZBYAZQSX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.2981
PSA	58.89
MR	87.5477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.69579
PM7_Total_Energy_ev	-3465.37355
PM7_Electronic_Energy_ev	-23283.15041
PM7_Dipole_Debye	6.71056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	311
PM7_COSMO_Volue_cubic_ang	336.79
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-5.387
PM7_Electronigativity_ev	5.387
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	3.951493600217865
OPENEYE_Name	3-(6-chloro-1~{H}-benzimidazol-2-yl)-6-methyl-chromen-2-one
SMILES	c1cc2c(cc1C)cc(c(=O)o2)c3[nH]c4cc(ccc4n3)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(n2)c1cc2cc(C)ccc2oc1=O
InChI	1/C17H11ClN2O2/c1-9-2-5-15-10(6-9)7-12(17(21)22-15)16-19-13-4-3-11(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)/f/h20H
InChI_3D	1S/C17H11ClN2O2/c1-9-2-5-15-10(6-9)7-12(17(21)22-15)16-19-13-4-3-11(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)
AuxInfo	1/1/N:17,1,4,2,3,5,14,6,8,7,12,15,10,9,11,13,16,22,19,18,20,21/F:m/rA:33nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s6;s2d9;s3d7;s4d6;;s7;s13d14;s15;s8;s9s13;s10d13;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;/rC:7.7986,-.3709,0;.868,-.4979,0;7.3032,.5044,0;;6.2928,-1.235,0;.868,1.5137,0;5.7917,-.3697,0;7.2934,-1.2405,0;1.736,1.0058,0;1.736,-.0013,0;6.2962,.5017,0;0,1.0058,0;3.2858,.5022,0;4.7902,-.3685,0;4.2858,.5023,0;4.7905,1.3737,0;7.7899,-2.1086,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2907,2.2398,0;5.7996,1.3744,0;-.8675,1.5033,0;8.2986,-.3737,0;.8677,-.9979,0;7.5545,.9367,0;-.4327,-.2506,0;6.0419,-1.6675,0;.868,2.0137,0;4.5403,-.8015,0;7.3559,-2.3568,0;8.2239,-1.8604,0;8.0382,-2.5426,0;2.8483,1.7923,0;
Duplicates	CHEMBL5185204_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t1.sdf