CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191233 (2533530)

Formula C₁₈H₂₁F₂N₃O

MW 333.38

InChIKey VJGHULXUDZHSND-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.5885

PSA 57.78

MR 88.4709

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.84567

PM7_Total_Energy_ev -4279.51997

PM7_Electronic_Energy_ev -30442.87125

PM7_Dipole_Debye 2.61503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 345.65

PM7_COSMO_Volue_cubic_ang 390.75

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 3.150450757127647

OPENEYE_Name ~{N}-cyclooctyl-4-(2,6-difluoro-3-pyridyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(nc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)F)F

Canonical_SMILES O=C(c1[nH]cc(c1)c1ccc(nc1F)F)NC1CCCCCCC1

InChI 1/C18H21F2N3O/c19-16-9-8-14(17(20)23-16)12-10-15(21-11-12)18(24)22-13-6-4-2-1-3-5-7-13/h8-11,13,21H,1-7H2,(H,22,24)/f/h22H

InChI_3D 1S/C18H21F2N3O/c19-16-9-8-14(17(20)23-16)12-10-15(21-11-12)18(24)22-13-6-4-2-1-3-5-7-13/h8-11,13,21H,1-7H2,(H,22,24)

AuxInfo 1/1/N:11,12,13,14,15,16,17,1,2,3,4,6,18,5,7,8,9,10,23,24,20,21,19,22/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d4s5;d3;s2;d5;s7;;s11;s11;s12;s13;s14;s15;s16s17;d8s9;s4s7;s10s18;d10;s8;s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:;-.8675,.4975,0;2.6478,.4034,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;3.3148,-.3416,0;-.8675,1.5027,0;.8675,1.5027,0;4.3093,-.2369,0;8.3683,2.6506,0;7.4476,3.0625,0;8.7279,1.7121,0;6.5074,2.7076,0;8.314,.7963,0;6.0934,1.7917,0;7.3738,.4413,0;6.4562,.8599,0;0,2.0104,0;2.8173,-1.2096,0;4.7159,.6767,0;4.8972,-1.0459,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.7525,.8923,0;1.4627,-1.3341,0;8.8656,2.7024,0;8.4472,3.1443,0;7.7635,3.4501,0;7.1555,3.4683,0;9.1153,1.396,0;9.1331,2.0051,0;6.4579,3.2051,0;6.014,2.7885,0;8.3636,.2988,0;8.8075,.7153,0;5.7055,2.1072,0;5.6893,1.4973,0;7.0561,.0552,0;7.665,.0348,0;6.3758,.3664,0;3.0213,-1.6661,0;4.4219,1.0811,0;

Duplicates CHEMBL5191233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191233.sdf

Formula	C₁₈H₂₁F₂N₃O
MW	333.38
InChIKey	VJGHULXUDZHSND-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.5885
PSA	57.78
MR	88.4709
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.84567
PM7_Total_Energy_ev	-4279.51997
PM7_Electronic_Energy_ev	-30442.87125
PM7_Dipole_Debye	2.61503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	345.65
PM7_COSMO_Volue_cubic_ang	390.75
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	3.150450757127647
OPENEYE_Name	~{N}-cyclooctyl-4-(2,6-difluoro-3-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(nc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)F)F
Canonical_SMILES	O=C(c1[nH]cc(c1)c1ccc(nc1F)F)NC1CCCCCCC1
InChI	1/C18H21F2N3O/c19-16-9-8-14(17(20)23-16)12-10-15(21-11-12)18(24)22-13-6-4-2-1-3-5-7-13/h8-11,13,21H,1-7H2,(H,22,24)/f/h22H
InChI_3D	1S/C18H21F2N3O/c19-16-9-8-14(17(20)23-16)12-10-15(21-11-12)18(24)22-13-6-4-2-1-3-5-7-13/h8-11,13,21H,1-7H2,(H,22,24)
AuxInfo	1/1/N:11,12,13,14,15,16,17,1,2,3,4,6,18,5,7,8,9,10,23,24,20,21,19,22/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d4s5;d3;s2;d5;s7;;s11;s11;s12;s13;s14;s15;s16s17;d8s9;s4s7;s10s18;d10;s8;s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:;-.8675,.4975,0;2.6478,.4034,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;3.3148,-.3416,0;-.8675,1.5027,0;.8675,1.5027,0;4.3093,-.2369,0;8.3683,2.6506,0;7.4476,3.0625,0;8.7279,1.7121,0;6.5074,2.7076,0;8.314,.7963,0;6.0934,1.7917,0;7.3738,.4413,0;6.4562,.8599,0;0,2.0104,0;2.8173,-1.2096,0;4.7159,.6767,0;4.8972,-1.0459,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.7525,.8923,0;1.4627,-1.3341,0;8.8656,2.7024,0;8.4472,3.1443,0;7.7635,3.4501,0;7.1555,3.4683,0;9.1153,1.396,0;9.1331,2.0051,0;6.4579,3.2051,0;6.014,2.7885,0;8.3636,.2988,0;8.8075,.7153,0;5.7055,2.1072,0;5.6893,1.4973,0;7.0561,.0552,0;7.665,.0348,0;6.3758,.3664,0;3.0213,-1.6661,0;4.4219,1.0811,0;
Duplicates	CHEMBL5191233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191233.sdf