CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12360_p7 (10116)

Formula C₂₀H₂₉F₂N₂O

MW 351.46

InChIKey DJRDLCHHQYHQQK-KJKGCTRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.3115

PSA 33.54

MR 100.497

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.48529

PM7_Total_Energy_ev -4440.75253

PM7_Electronic_Energy_ev -33740.73721

PM7_Dipole_Debye 18.80351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.374

PM7_LUMO_Energy_ev -3.992

PM7_COSMO_Area_square_ang 395.15

PM7_COSMO_Volue_cubic_ang 450.7

PM7_Electron_Affinity_ev 3.992

PM7_Ionization_Energy_ev 11.374

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -7.683

PM7_Electronigativity_ev 7.683

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 7.996273232186399

OPENEYE_Name 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-~{N}-isobutyl-cyclobutanecarboxamide

SMILES c1cc(c(cc1C2(CC(C2)C(=O)NCC(C)C)F)F)C[NH+]3CCCC3

Canonical_SMILES CC(CNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)C[NH+]1CCCC1)C

InChI 1/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/p+1/fC20H29F2N2O/h23-24H/q+1

InChI_3D 1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/p+1/t16-,20-

AuxInfo 1/1/N:16,17,8,9,2,1,12,13,3,10,11,19,18,20,5,14,4,6,7,15,24,25,22,21,23/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s8;s9;s7s10s11;s4s10s11;;;s5;;s16s17s19;s12s13s18;s7s19;d7;s6;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s21;/rC:-2.9967,4.1099,0;-2.3259,3.3682,0;-1.7131,5.2775,0;-2.6953,5.0634,0;-1.3437,3.5823,0;-1.0324,4.538,0;-5.9615,7.1597,0;;1.0015,0,0;-4.6135,5.6822,0;-4.5488,7.095,0;-.3065,.9518,0;1.3133,.9518,0;-5.2875,6.421,0;-3.8748,6.3562,0;-9.025,7.7488,0;-8.9603,9.1616,0;-.673,2.8406,0;-7.6123,7.6841,0;-8.2863,8.4228,0;.5008,1.5426,0;-6.9383,6.9454,0;-5.6588,8.1128,0;-.0553,4.7509,0;-3.1361,7.0302,0;-3.4852,4.0035,0;-2.4787,2.8921,0;-1.5625,5.7542,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.9829,5.3452,0;-4.2765,5.3129,0;-4.1794,7.432,0;-4.8858,7.4643,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.6569,6.084,0;-8.688,7.3795,0;-9.362,8.1182,0;-9.3944,7.4118,0;-9.3296,8.8246,0;-8.5909,9.4986,0;-9.2973,9.5309,0;-1.0438,2.5052,0;-.3021,3.1759,0;-7.2429,8.0211,0;-7.9816,7.3471,0;-7.9169,8.7598,0;-7.0897,6.4688,0;.835,1.9145,0;

Duplicates DB12360_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p7.sdf

Formula	C₂₀H₂₉F₂N₂O
MW	351.46
InChIKey	DJRDLCHHQYHQQK-KJKGCTRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.3115
PSA	33.54
MR	100.497
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.48529
PM7_Total_Energy_ev	-4440.75253
PM7_Electronic_Energy_ev	-33740.73721
PM7_Dipole_Debye	18.80351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.374
PM7_LUMO_Energy_ev	-3.992
PM7_COSMO_Area_square_ang	395.15
PM7_COSMO_Volue_cubic_ang	450.7
PM7_Electron_Affinity_ev	3.992
PM7_Ionization_Energy_ev	11.374
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-7.683
PM7_Electronigativity_ev	7.683
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	7.996273232186399
OPENEYE_Name	3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-~{N}-isobutyl-cyclobutanecarboxamide
SMILES	c1cc(c(cc1C2(CC(C2)C(=O)NCC(C)C)F)F)C[NH+]3CCCC3
Canonical_SMILES	CC(CNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)C[NH+]1CCCC1)C
InChI	1/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/p+1/fC20H29F2N2O/h23-24H/q+1
InChI_3D	1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/p+1/t16-,20-
AuxInfo	1/1/N:16,17,8,9,2,1,12,13,3,10,11,19,18,20,5,14,4,6,7,15,24,25,22,21,23/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s8;s9;s7s10s11;s4s10s11;;;s5;;s16s17s19;s12s13s18;s7s19;d7;s6;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s21;/rC:-2.9967,4.1099,0;-2.3259,3.3682,0;-1.7131,5.2775,0;-2.6953,5.0634,0;-1.3437,3.5823,0;-1.0324,4.538,0;-5.9615,7.1597,0;;1.0015,0,0;-4.6135,5.6822,0;-4.5488,7.095,0;-.3065,.9518,0;1.3133,.9518,0;-5.2875,6.421,0;-3.8748,6.3562,0;-9.025,7.7488,0;-8.9603,9.1616,0;-.673,2.8406,0;-7.6123,7.6841,0;-8.2863,8.4228,0;.5008,1.5426,0;-6.9383,6.9454,0;-5.6588,8.1128,0;-.0553,4.7509,0;-3.1361,7.0302,0;-3.4852,4.0035,0;-2.4787,2.8921,0;-1.5625,5.7542,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.9829,5.3452,0;-4.2765,5.3129,0;-4.1794,7.432,0;-4.8858,7.4643,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.6569,6.084,0;-8.688,7.3795,0;-9.362,8.1182,0;-9.3944,7.4118,0;-9.3296,8.8246,0;-8.5909,9.4986,0;-9.2973,9.5309,0;-1.0438,2.5052,0;-.3021,3.1759,0;-7.2429,8.0211,0;-7.9816,7.3471,0;-7.9169,8.7598,0;-7.0897,6.4688,0;.835,1.9145,0;
Duplicates	DB12360_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p7.sdf