CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193875 (2536432)

Formula C₁₈H₂₂FN₃O

MW 315.39

InChIKey GFABMRLVRHOBMW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

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 3.81

logP 4.4494

PSA 57.78

MR 88.5129

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.4868

PM7_Total_Energy_ev -3827.4592

PM7_Electronic_Energy_ev -28244.27009

PM7_Dipole_Debye 1.63313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 337.58

PM7_COSMO_Volue_cubic_ang 381.37

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.929731155923245

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

SMILES c1cncc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)F

Canonical_SMILES O=C(c1[nH]cc(c1)c1ccncc1F)NC1CCCCCCC1

InChI 1/C18H22FN3O/c19-16-12-20-9-8-15(16)13-10-17(21-11-13)18(23)22-14-6-4-2-1-3-5-7-14/h8-12,14,21H,1-7H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H22FN3O/c19-16-12-20-9-8-15(16)13-10-17(21-11-13)18(23)22-14-6-4-2-1-3-5-7-14/h8-12,14,21H,1-7H2,(H,22,23)

AuxInfo 1/1/N:11,12,13,14,15,16,17,1,3,2,5,4,7,18,6,8,9,10,23,19,20,21,22/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s1;s2d5s6;s4d6;d2;s9;;s11;s11;s12;s13;s14;s15;s16s17;s3d4;s5s9;s10s18;d10;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:-.8675,.4975,0;.8109,-1.5877,0;-.8675,1.5027,0;.8675,1.5027,0;-.811,-1.5877,0;;0,-1,0;.8675,.4975,0;.5006,-2.5382,0;1.0897,-3.3463,0;5.6229,-5.4112,0;5.5178,-4.408,0;4.9911,-6.1928,0;4.7394,-3.7724,0;3.9912,-6.2937,0;3.7394,-3.8733,0;3.2127,-5.6581,0;3.115,-4.6543,0;0,2.0104,0;-.4998,-2.5429,0;2.084,-3.2402,0;.6844,-4.2605,0;1.7328,-.0038,0;-1.3001,.2469,0;1.2865,-1.4332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2865,-1.4331,0;5.917,-5.8155,0;6.0897,-5.232,0;6.0116,-4.487,0;5.7225,-3.9518,0;4.9117,-6.6864,0;5.4477,-6.3965,0;5.1451,-3.4802,0;4.5621,-3.3049,0;3.5855,-6.586,0;4.1684,-6.7612,0;3.818,-3.3795,0;3.282,-3.6712,0;2.7194,-5.5767,0;3.007,-6.1138,0;2.6476,-4.8321,0;-.7926,-2.9482,0;2.2867,-2.7831,0;

Duplicates CHEMBL5193875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193875.sdf

Formula	C₁₈H₂₂FN₃O
MW	315.39
InChIKey	GFABMRLVRHOBMW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
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	3.81
logP	4.4494
PSA	57.78
MR	88.5129
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.4868
PM7_Total_Energy_ev	-3827.4592
PM7_Electronic_Energy_ev	-28244.27009
PM7_Dipole_Debye	1.63313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	337.58
PM7_COSMO_Volue_cubic_ang	381.37
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.929731155923245
OPENEYE_Name	~{N}-cyclooctyl-4-(3-fluoro-4-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cncc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)F
Canonical_SMILES	O=C(c1[nH]cc(c1)c1ccncc1F)NC1CCCCCCC1
InChI	1/C18H22FN3O/c19-16-12-20-9-8-15(16)13-10-17(21-11-13)18(23)22-14-6-4-2-1-3-5-7-14/h8-12,14,21H,1-7H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H22FN3O/c19-16-12-20-9-8-15(16)13-10-17(21-11-13)18(23)22-14-6-4-2-1-3-5-7-14/h8-12,14,21H,1-7H2,(H,22,23)
AuxInfo	1/1/N:11,12,13,14,15,16,17,1,3,2,5,4,7,18,6,8,9,10,23,19,20,21,22/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s1;s2d5s6;s4d6;d2;s9;;s11;s11;s12;s13;s14;s15;s16s17;s3d4;s5s9;s10s18;d10;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:-.8675,.4975,0;.8109,-1.5877,0;-.8675,1.5027,0;.8675,1.5027,0;-.811,-1.5877,0;;0,-1,0;.8675,.4975,0;.5006,-2.5382,0;1.0897,-3.3463,0;5.6229,-5.4112,0;5.5178,-4.408,0;4.9911,-6.1928,0;4.7394,-3.7724,0;3.9912,-6.2937,0;3.7394,-3.8733,0;3.2127,-5.6581,0;3.115,-4.6543,0;0,2.0104,0;-.4998,-2.5429,0;2.084,-3.2402,0;.6844,-4.2605,0;1.7328,-.0038,0;-1.3001,.2469,0;1.2865,-1.4332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2865,-1.4331,0;5.917,-5.8155,0;6.0897,-5.232,0;6.0116,-4.487,0;5.7225,-3.9518,0;4.9117,-6.6864,0;5.4477,-6.3965,0;5.1451,-3.4802,0;4.5621,-3.3049,0;3.5855,-6.586,0;4.1684,-6.7612,0;3.818,-3.3795,0;3.282,-3.6712,0;2.7194,-5.5767,0;3.007,-6.1138,0;2.6476,-4.8321,0;-.7926,-2.9482,0;2.2867,-2.7831,0;
Duplicates	CHEMBL5193875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193875.sdf