CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185204_t0 (2526966)

Formula C₁₇H₁₁ClN₂O₂

MW 310.74

InChIKey GRKUXAZBYAZQSX-LILDFLRNNA-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 6.58659

PM7_Total_Energy_ev -3465.37828

PM7_Electronic_Energy_ev -23284.19208

PM7_Dipole_Debye 6.20331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.721

PM7_COSMO_Area_square_ang 310.93

PM7_COSMO_Volue_cubic_ang 336.67

PM7_Electron_Affinity_ev 1.721

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.9781146267652994

OPENEYE_Name 3-(5-chloro-1~{H}-benzimidazol-2-yl)-6-methyl-chromen-2-one

SMILES c1cc2c(cc1C)cc(c(=O)o2)c3nc4cc(ccc4[nH]3)Cl

Canonical_SMILES Clc1ccc2c(c1)nc([nH]2)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/h19H

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;s9d13;s10s13;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s19;/rC:7.7985,.37,0;.868,.5079,0;7.3032,-.5054,0;;6.2926,1.234,0;.868,-1.5037,0;5.7916,.3685,0;7.2932,1.2396,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5028,0;0,-1.0058,0;3.2858,-.5036,0;4.7901,.3673,0;4.2858,-.5035,0;4.7906,-1.3749,0;7.7896,2.1077,0;2.6938,-1.3184,0;2.6938,.311,0;4.2909,-2.2411,0;5.7997,-1.3756,0;-.8653,-1.507,0;8.2985,.3729,0;.868,1.0079,0;7.5545,-.9376,0;-.4337,.2487,0;6.0417,1.6664,0;.8677,-2.0037,0;4.5401,.8003,0;8.2237,1.8595,0;7.3556,2.3559,0;8.0378,2.5418,0;2.8483,.7865,0;

Duplicates CHEMBL5185204_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t0.sdf

Formula	C₁₇H₁₁ClN₂O₂
MW	310.74
InChIKey	GRKUXAZBYAZQSX-LILDFLRNNA-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	6.58659
PM7_Total_Energy_ev	-3465.37828
PM7_Electronic_Energy_ev	-23284.19208
PM7_Dipole_Debye	6.20331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.721
PM7_COSMO_Area_square_ang	310.93
PM7_COSMO_Volue_cubic_ang	336.67
PM7_Electron_Affinity_ev	1.721
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.9781146267652994
OPENEYE_Name	3-(5-chloro-1~{H}-benzimidazol-2-yl)-6-methyl-chromen-2-one
SMILES	c1cc2c(cc1C)cc(c(=O)o2)c3nc4cc(ccc4[nH]3)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc([nH]2)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/h19H
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;s9d13;s10s13;d16;s11s16;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s17;s19;/rC:7.7985,.37,0;.868,.5079,0;7.3032,-.5054,0;;6.2926,1.234,0;.868,-1.5037,0;5.7916,.3685,0;7.2932,1.2396,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5028,0;0,-1.0058,0;3.2858,-.5036,0;4.7901,.3673,0;4.2858,-.5035,0;4.7906,-1.3749,0;7.7896,2.1077,0;2.6938,-1.3184,0;2.6938,.311,0;4.2909,-2.2411,0;5.7997,-1.3756,0;-.8653,-1.507,0;8.2985,.3729,0;.868,1.0079,0;7.5545,-.9376,0;-.4337,.2487,0;6.0417,1.6664,0;.8677,-2.0037,0;4.5401,.8003,0;8.2237,1.8595,0;7.3556,2.3559,0;8.0378,2.5418,0;2.8483,.7865,0;
Duplicates	CHEMBL5185204_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185204_t0.sdf