CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08025 (7548)

Formula C₂₄H₂₅FN₄O₂

MW 420.49

InChIKey ACGBFWCBVIXTPZ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.316

PSA 76.14

MR 119.095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.17588

PM7_Total_Energy_ev -5086.22906

PM7_Electronic_Energy_ev -40413.62391

PM7_Dipole_Debye 5.46901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 449.61

PM7_COSMO_Volue_cubic_ang 500.36

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 2.9863613612288136

OPENEYE_Name ~{N}-[4-[2-(4-fluoroanilino)-4-pyridyl]-2-pyridyl]-4-methoxy-cyclohexanecarboxamide

SMILES c1cc(ccc1Nc2cc(ccn2)c3ccnc(c3)NC(=O)C4CCC(CC4)OC)F

Canonical_SMILES CO[C@@H]1CC[C@H](CC1)C(=O)Nc1nccc(c1)c1ccnc(c1)Nc1ccc(cc1)F

InChI 1/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/f/h28-29H

InChI_3D 1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-

AuxInfo 1/1/N:24,18,19,3,4,1,2,20,21,5,6,9,10,7,8,22,11,12,14,13,23,15,16,17,31,25,26,27,28,29,30/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;d6;s5d7;s6d8s11;s1d2;s3d4;s7;s8;;;;s18;s19;s17s18s19;s20s21;;s9d15;s10d16;s13s15;s16s17;d17;s23s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s27;s28;/rC:2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,-2.5027,0;;0,-1,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,1.5027,0;-.8675,-2.5027,0;-1.7379,-4.0001,0;-3.8982,-5.6373,0;-3.5935,-3.9293,0;-4.8878,-5.4608,0;-4.5831,-3.7528,0;-3.2561,-4.8707,0;-5.2352,-4.5176,0;-7.6168,-5.8926,0;0,2.0104,0;0,-3.0104,0;1.735,2.0001,0;-1.735,-3.0001,0;-.8734,-4.5027,0;-6.7508,-5.3926,0;1.7468,6.0105,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,-2.7514,0;-3.4652,-5.8873,0;-4.0697,-6.107,0;-3.592,-3.4293,0;-3.1008,-3.8444,0;-4.8878,-5.9608,0;-5.38,-5.5486,0;-5.0146,-3.5002,0;-4.4102,-3.2836,0;-2.9351,-5.254,0;-5.5551,-4.1333,0;-7.3668,-6.3256,0;-7.8668,-5.4596,0;-8.0498,-6.1426,0;2.1673,1.7489,0;-2.1673,-2.7489,0;

Duplicates DB08025

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08025.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08025.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08025.sdf

Formula	C₂₄H₂₅FN₄O₂
MW	420.49
InChIKey	ACGBFWCBVIXTPZ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.316
PSA	76.14
MR	119.095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.17588
PM7_Total_Energy_ev	-5086.22906
PM7_Electronic_Energy_ev	-40413.62391
PM7_Dipole_Debye	5.46901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	449.61
PM7_COSMO_Volue_cubic_ang	500.36
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	2.9863613612288136
OPENEYE_Name	~{N}-[4-[2-(4-fluoroanilino)-4-pyridyl]-2-pyridyl]-4-methoxy-cyclohexanecarboxamide
SMILES	c1cc(ccc1Nc2cc(ccn2)c3ccnc(c3)NC(=O)C4CCC(CC4)OC)F
Canonical_SMILES	CO[C@@H]1CC[C@H](CC1)C(=O)Nc1nccc(c1)c1ccnc(c1)Nc1ccc(cc1)F
InChI	1/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/f/h28-29H
InChI_3D	1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
AuxInfo	1/1/N:24,18,19,3,4,1,2,20,21,5,6,9,10,7,8,22,11,12,14,13,23,15,16,17,31,25,26,27,28,29,30/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;d6;s5d7;s6d8s11;s1d2;s3d4;s7;s8;;;;s18;s19;s17s18s19;s20s21;;s9d15;s10d16;s13s15;s16s17;d17;s23s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s27;s28;/rC:2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,-2.5027,0;;0,-1,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,1.5027,0;-.8675,-2.5027,0;-1.7379,-4.0001,0;-3.8982,-5.6373,0;-3.5935,-3.9293,0;-4.8878,-5.4608,0;-4.5831,-3.7528,0;-3.2561,-4.8707,0;-5.2352,-4.5176,0;-7.6168,-5.8926,0;0,2.0104,0;0,-3.0104,0;1.735,2.0001,0;-1.735,-3.0001,0;-.8734,-4.5027,0;-6.7508,-5.3926,0;1.7468,6.0105,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,-2.7514,0;-3.4652,-5.8873,0;-4.0697,-6.107,0;-3.592,-3.4293,0;-3.1008,-3.8444,0;-4.8878,-5.9608,0;-5.38,-5.5486,0;-5.0146,-3.5002,0;-4.4102,-3.2836,0;-2.9351,-5.254,0;-5.5551,-4.1333,0;-7.3668,-6.3256,0;-7.8668,-5.4596,0;-8.0498,-6.1426,0;2.1673,1.7489,0;-2.1673,-2.7489,0;
Duplicates	DB08025
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08025.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08025.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08025.sdf