CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197108 (2539961)

Formula C₂₁H₁₇ClN₂O₃

MW 380.83

InChIKey ULGBDVGBFRPXRT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.65898

PSA 86.26

MR 102.647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.79189

PM7_Total_Energy_ev -4332.97636

PM7_Electronic_Energy_ev -35054.26878

PM7_Dipole_Debye 2.86546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 366.58

PM7_COSMO_Volue_cubic_ang 439.2

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.424880210277467

OPENEYE_Name 7-(2-chloro-5-cyano-phenyl)-~{N}-[(1~{S},3~{R})-3-hydroxycyclopentyl]benzofuran-2-carboxamide

SMILES C(#N)c1ccc(c(c1)c2cccc3c2oc(c3)C(=O)NC4CCC(C4)O)Cl

Canonical_SMILES N#Cc1ccc(c(c1)c1cccc2c1oc(c2)C(=O)N[C@H]1CC[C@H](C1)O)Cl

InChI 1/C21H17ClN2O3/c22-18-7-4-12(11-23)8-17(18)16-3-1-2-13-9-19(27-20(13)16)21(26)24-14-5-6-15(25)10-14/h1-4,7-9,14-15,25H,5-6,10H2,(H,24,26)/f/h24H

InChI_3D 1S/C21H17ClN2O3/c22-18-7-4-12(11-23)8-17(18)16-3-1-2-13-9-19(27-20(13)16)21(26)24-14-5-6-15(25)10-14/h1-4,7-9,14-15,25H,5-6,10H2,(H,24,26)/t14-,15+/m0/s1

AuxInfo 1/1/N:2,4,5,3,17,18,6,7,8,19,1,9,10,20,21,11,12,14,15,13,16,27,22,23,26,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;s1s3d7;s4s8;d5;s7s11;d10s11;s6d12;d8;s15;;s17;;s17s19;s18s19;t1;s16s20;d16;s13s15;s21;s14;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s23;s26;/rC:-.8716,4.5113,0;;.8591,4.5189,0;.868,-.4978,0;0,1.0058,0;1.7311,4.0189,0;-.004,3.0138,0;2.6938,-.3125,0;-.0041,4.0139,0;1.736,-.0012,0;.868,1.5138,0;.868,2.5138,0;1.736,1.0058,0;1.74,3.0138,0;3.2858,.5023,0;4.2858,.5024,0;7.5158,1.1616,0;8.0173,2.0283,0;6.4313,2.3675,0;6.5357,1.3685,0;7.3469,2.7704,0;-1.739,5.0087,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;8.763,3.7985,0;2.6075,2.5164,0;-.4327,-.2506,0;.8569,5.0189,0;.8677,-.9978,0;-.4337,1.2545,0;2.1626,4.2715,0;-.4366,2.7632,0;2.8483,-.788,0;7.3615,.686,0;7.9725,.9581,0;8.4218,1.7344,0;8.3516,2.4002,0;6.2783,2.8435,0;5.9421,2.2645,0;6.4838,.8712,0;7.0979,3.204,0;4.5357,1.8014,0;8.7109,4.2958,0;

Duplicates CHEMBL5197108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197108.sdf

Formula	C₂₁H₁₇ClN₂O₃
MW	380.83
InChIKey	ULGBDVGBFRPXRT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.65898
PSA	86.26
MR	102.647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.79189
PM7_Total_Energy_ev	-4332.97636
PM7_Electronic_Energy_ev	-35054.26878
PM7_Dipole_Debye	2.86546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	366.58
PM7_COSMO_Volue_cubic_ang	439.2
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.424880210277467
OPENEYE_Name	7-(2-chloro-5-cyano-phenyl)-~{N}-[(1~{S},3~{R})-3-hydroxycyclopentyl]benzofuran-2-carboxamide
SMILES	C(#N)c1ccc(c(c1)c2cccc3c2oc(c3)C(=O)NC4CCC(C4)O)Cl
Canonical_SMILES	N#Cc1ccc(c(c1)c1cccc2c1oc(c2)C(=O)N[C@H]1CC[C@H](C1)O)Cl
InChI	1/C21H17ClN2O3/c22-18-7-4-12(11-23)8-17(18)16-3-1-2-13-9-19(27-20(13)16)21(26)24-14-5-6-15(25)10-14/h1-4,7-9,14-15,25H,5-6,10H2,(H,24,26)/f/h24H
InChI_3D	1S/C21H17ClN2O3/c22-18-7-4-12(11-23)8-17(18)16-3-1-2-13-9-19(27-20(13)16)21(26)24-14-5-6-15(25)10-14/h1-4,7-9,14-15,25H,5-6,10H2,(H,24,26)/t14-,15+/m0/s1
AuxInfo	1/1/N:2,4,5,3,17,18,6,7,8,19,1,9,10,20,21,11,12,14,15,13,16,27,22,23,26,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;s1s3d7;s4s8;d5;s7s11;d10s11;s6d12;d8;s15;;s17;;s17s19;s18s19;t1;s16s20;d16;s13s15;s21;s14;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s23;s26;/rC:-.8716,4.5113,0;;.8591,4.5189,0;.868,-.4978,0;0,1.0058,0;1.7311,4.0189,0;-.004,3.0138,0;2.6938,-.3125,0;-.0041,4.0139,0;1.736,-.0012,0;.868,1.5138,0;.868,2.5138,0;1.736,1.0058,0;1.74,3.0138,0;3.2858,.5023,0;4.2858,.5024,0;7.5158,1.1616,0;8.0173,2.0283,0;6.4313,2.3675,0;6.5357,1.3685,0;7.3469,2.7704,0;-1.739,5.0087,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;8.763,3.7985,0;2.6075,2.5164,0;-.4327,-.2506,0;.8569,5.0189,0;.8677,-.9978,0;-.4337,1.2545,0;2.1626,4.2715,0;-.4366,2.7632,0;2.8483,-.788,0;7.3615,.686,0;7.9725,.9581,0;8.4218,1.7344,0;8.3516,2.4002,0;6.2783,2.8435,0;5.9421,2.2645,0;6.4838,.8712,0;7.0979,3.204,0;4.5357,1.8014,0;8.7109,4.2958,0;
Duplicates	CHEMBL5197108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197108.sdf