CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14943_p7 (12134)

Formula C₂₄H₂₄F₃N₄O

MW 441.48

InChIKey VRQXRVAKPDCRCI-BJHNNHLENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.4003

PSA 82.52

MR 117.215

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.068

PM7_Total_Energy_ev -5702.01569

PM7_Electronic_Energy_ev -49517.54615

PM7_Dipole_Debye 18.86395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 401.67

PM7_COSMO_Volue_cubic_ang 518.81

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -7.588

PM7_Electronigativity_ev 7.588

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 7.408356150283067

OPENEYE_Name [(1~{S},3~{R},5~{S})-3-[3-[[6-(2,6-difluorophenyl)-5-fluoro-pyridine-2-carbonyl]amino]-4-pyridyl]-5-methyl-cyclohexyl]ammonium

SMILES c1cc(c(c(c1)F)c2c(ccc(n2)C(=O)Nc3cnccc3C4CC(CC(C4)[NH3+])C)F)F

Canonical_SMILES C[C@@H]1C[C@H]([NH3+])C[C@@H](C1)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cccc1F)F

InChI 1/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/p+1/fC24H24F3N4O/h28,31H/q+1

InChI_3D 1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/p+1/t13-,14+,15-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,18,20,19,8,22,21,23,10,12,13,14,16,11,9,15,17,30,31,32,27,25,26,28,29/E:(3,4)(17,18)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;s6;s8d10;s2d9;d3s9;s4;s9d14;s5;s16;;;;s10s18s19;s18s20;s19s20;s22;s7d8;s15d16;s23;s11s17;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s27;s27;s28;s27;/rC:3.47,3.0053,0;2.6025,3.5028,0;3.47,2.0001,0;;-.8675,.4975,0;-6.5033,2.7336,0;-6.5077,3.7388,0;-4.7727,3.7464,0;1.735,2.0001,0;-5.6336,2.2399,0;-4.7683,2.7412,0;1.735,3.0053,0;2.6025,1.4924,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3856,2.3732,0;-6.6149,1.4083,0;-5.2831,.2962,0;-6.912,-.3013,0;-5.6292,1.2399,0;-7.2581,.6425,0;-5.9227,-.4792,0;-8.3837,1.9824,0;-5.6424,4.2503,0;0,2.0104,0;-4.4033,-1.3475,0;-3.2502,1.8707,0;-2.3886,3.3732,0;.8697,3.5066,0;2.6025,.4924,0;1.7328,-.0038,0;3.9026,3.256,0;2.6025,4.0028,0;3.9037,1.7514,0;0,-.5,0;-1.3001,.2469,0;-6.9348,2.481,0;-6.9425,3.9856,0;-4.3401,3.997,0;-7.0483,1.6576,0;-6.4455,1.8787,0;-4.8512,.5481,0;-4.9592,-.0848,0;-6.9127,-.8013,0;-7.4043,-.3883,0;-5.1371,1.3284,0;-7.6907,.3918,0;-6.0935,-.9491,0;-8.7665,1.6609,0;-8.0008,2.304,0;-8.7053,2.3653,0;-4.1552,-.9134,0;-3.9692,-1.5956,0;-3.2487,1.3707,0;-4.6514,-1.7816,0;

Duplicates DB14943_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p7.sdf

Formula	C₂₄H₂₄F₃N₄O
MW	441.48
InChIKey	VRQXRVAKPDCRCI-BJHNNHLENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.4003
PSA	82.52
MR	117.215
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.068
PM7_Total_Energy_ev	-5702.01569
PM7_Electronic_Energy_ev	-49517.54615
PM7_Dipole_Debye	18.86395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	401.67
PM7_COSMO_Volue_cubic_ang	518.81
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-7.588
PM7_Electronigativity_ev	7.588
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	7.408356150283067
OPENEYE_Name	[(1~{S},3~{R},5~{S})-3-[3-[[6-(2,6-difluorophenyl)-5-fluoro-pyridine-2-carbonyl]amino]-4-pyridyl]-5-methyl-cyclohexyl]ammonium
SMILES	c1cc(c(c(c1)F)c2c(ccc(n2)C(=O)Nc3cnccc3C4CC(CC(C4)[NH3+])C)F)F
Canonical_SMILES	C[C@@H]1C[C@H]([NH3+])C[C@@H](C1)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cccc1F)F
InChI	1/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/p+1/fC24H24F3N4O/h28,31H/q+1
InChI_3D	1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/p+1/t13-,14+,15-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,18,20,19,8,22,21,23,10,12,13,14,16,11,9,15,17,30,31,32,27,25,26,28,29/E:(3,4)(17,18)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;s6;s8d10;s2d9;d3s9;s4;s9d14;s5;s16;;;;s10s18s19;s18s20;s19s20;s22;s7d8;s15d16;s23;s11s17;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s27;s27;s28;s27;/rC:3.47,3.0053,0;2.6025,3.5028,0;3.47,2.0001,0;;-.8675,.4975,0;-6.5033,2.7336,0;-6.5077,3.7388,0;-4.7727,3.7464,0;1.735,2.0001,0;-5.6336,2.2399,0;-4.7683,2.7412,0;1.735,3.0053,0;2.6025,1.4924,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3856,2.3732,0;-6.6149,1.4083,0;-5.2831,.2962,0;-6.912,-.3013,0;-5.6292,1.2399,0;-7.2581,.6425,0;-5.9227,-.4792,0;-8.3837,1.9824,0;-5.6424,4.2503,0;0,2.0104,0;-4.4033,-1.3475,0;-3.2502,1.8707,0;-2.3886,3.3732,0;.8697,3.5066,0;2.6025,.4924,0;1.7328,-.0038,0;3.9026,3.256,0;2.6025,4.0028,0;3.9037,1.7514,0;0,-.5,0;-1.3001,.2469,0;-6.9348,2.481,0;-6.9425,3.9856,0;-4.3401,3.997,0;-7.0483,1.6576,0;-6.4455,1.8787,0;-4.8512,.5481,0;-4.9592,-.0848,0;-6.9127,-.8013,0;-7.4043,-.3883,0;-5.1371,1.3284,0;-7.6907,.3918,0;-6.0935,-.9491,0;-8.7665,1.6609,0;-8.0008,2.304,0;-8.7053,2.3653,0;-4.1552,-.9134,0;-3.9692,-1.5956,0;-3.2487,1.3707,0;-4.6514,-1.7816,0;
Duplicates	DB14943_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p7.sdf