CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189269 (2531328)

Formula C₂₁H₂₄FN₃O₂

MW 369.44

InChIKey HDAZXAKNQBWOFH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.1698

PSA 67.01

MR 100.391

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.6826

PM7_Total_Energy_ev -4518.60297

PM7_Electronic_Energy_ev -36428.41067

PM7_Dipole_Debye 2.0345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 374.7

PM7_COSMO_Volue_cubic_ang 430.9

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.8186341763787097

OPENEYE_Name ~{N}-(2-adamantyl)-4-(5-fluoro-2-methoxy-3-pyridyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1c(c(ncc1F)OC)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES COc1ncc(cc1c1cc([nH]c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)F

InChI 1/C21H24FN3O2/c1-27-21-17(8-16(22)10-24-21)15-7-18(23-9-15)20(26)25-19-13-3-11-2-12(5-13)6-14(19)4-11/h7-14,19,23H,2-6H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H24FN3O2/c1-27-21-17(8-16(22)10-24-21)15-7-18(23-9-15)20(26)25-19-13-3-11-2-12(5-13)6-14(19)4-11/h7-14,19,23H,2-6H2,1H3,(H,25,26)/t11-,12+,13-,14+,19-

AuxInfo 1/1/N:21,11,12,13,14,15,2,1,4,3,16,17,18,19,6,7,5,8,20,10,9,27,23,22,24,25,26/E:(3,4,5,6)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2d4s5;s1d3;d2;s5;s8;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;;s3d9;s4s8;s10s20;d10;s9s21;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s23;s24;/rC:;-1.8348,-1,0;.8675,1.5027,0;-2.6479,.4034,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-2.8129,-1.208,0;-.8675,1.5027,0;-3.2168,-2.1228,0;-2.3477,-7.7463,0;-4.012,-6.5332,0;-2.2814,-5.9731,0;-3.3886,-6.1889,0;-1.7757,-5.6919,0;-2.9898,-6.8487,0;-2.4421,-6.5116,0;-4.0052,-5.379,0;-2.31,-4.8349,0;-3.3335,-4.5309,0;-2.3886,3.3732,0;0,2.0104,0;-3.3184,-.3447,0;-2.6266,-2.93,0;-4.211,-2.2303,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,-.5,0;-1.4628,-1.3341,0;1.3012,1.7514,0;-2.7524,.8923,0;-2.6332,-8.1568,0;-1.8652,-7.8776,0;-4.5093,-6.4814,0;-4.1121,-7.0231,0;-1.9983,-6.3851,0;-1.8058,-5.8188,0;-3.8626,-6.3482,0;-3.3897,-6.6889,0;-1.4248,-6.048,0;-1.3831,-5.3823,0;-3.2822,-7.2543,0;-1.9649,-6.6609,0;-4.4769,-5.2133,0;-2.007,-4.4372,0;-3.7616,-4.2726,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-3.8159,-.2945,0;-2.1295,-2.8762,0;

Duplicates CHEMBL5189269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189269.sdf

Formula	C₂₁H₂₄FN₃O₂
MW	369.44
InChIKey	HDAZXAKNQBWOFH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.1698
PSA	67.01
MR	100.391
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.6826
PM7_Total_Energy_ev	-4518.60297
PM7_Electronic_Energy_ev	-36428.41067
PM7_Dipole_Debye	2.0345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	374.7
PM7_COSMO_Volue_cubic_ang	430.9
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.8186341763787097
OPENEYE_Name	~{N}-(2-adamantyl)-4-(5-fluoro-2-methoxy-3-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1c(c(ncc1F)OC)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	COc1ncc(cc1c1cc([nH]c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)F
InChI	1/C21H24FN3O2/c1-27-21-17(8-16(22)10-24-21)15-7-18(23-9-15)20(26)25-19-13-3-11-2-12(5-13)6-14(19)4-11/h7-14,19,23H,2-6H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H24FN3O2/c1-27-21-17(8-16(22)10-24-21)15-7-18(23-9-15)20(26)25-19-13-3-11-2-12(5-13)6-14(19)4-11/h7-14,19,23H,2-6H2,1H3,(H,25,26)/t11-,12+,13-,14+,19-
AuxInfo	1/1/N:21,11,12,13,14,15,2,1,4,3,16,17,18,19,6,7,5,8,20,10,9,27,23,22,24,25,26/E:(3,4,5,6)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2d4s5;s1d3;d2;s5;s8;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;;s3d9;s4s8;s10s20;d10;s9s21;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s23;s24;/rC:;-1.8348,-1,0;.8675,1.5027,0;-2.6479,.4034,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-2.8129,-1.208,0;-.8675,1.5027,0;-3.2168,-2.1228,0;-2.3477,-7.7463,0;-4.012,-6.5332,0;-2.2814,-5.9731,0;-3.3886,-6.1889,0;-1.7757,-5.6919,0;-2.9898,-6.8487,0;-2.4421,-6.5116,0;-4.0052,-5.379,0;-2.31,-4.8349,0;-3.3335,-4.5309,0;-2.3886,3.3732,0;0,2.0104,0;-3.3184,-.3447,0;-2.6266,-2.93,0;-4.211,-2.2303,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,-.5,0;-1.4628,-1.3341,0;1.3012,1.7514,0;-2.7524,.8923,0;-2.6332,-8.1568,0;-1.8652,-7.8776,0;-4.5093,-6.4814,0;-4.1121,-7.0231,0;-1.9983,-6.3851,0;-1.8058,-5.8188,0;-3.8626,-6.3482,0;-3.3897,-6.6889,0;-1.4248,-6.048,0;-1.3831,-5.3823,0;-3.2822,-7.2543,0;-1.9649,-6.6609,0;-4.4769,-5.2133,0;-2.007,-4.4372,0;-3.7616,-4.2726,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-3.8159,-.2945,0;-2.1295,-2.8762,0;
Duplicates	CHEMBL5189269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189269.sdf