CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12360_p0 (10115)

Formula C₂₀H₂₈F₂N₂O

MW 350.45

InChIKey DJRDLCHHQYHQQK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.0973

PSA 32.34

MR 99.5347

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.49951

PM7_Total_Energy_ev -4433.33454

PM7_Electronic_Energy_ev -33151.10383

PM7_Dipole_Debye 3.127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 395.92

PM7_COSMO_Volue_cubic_ang 447.2

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.3724645879863644

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

SMILES c1cc(c(cc1C2(CC(C2)C(=O)NCC(C)C)F)F)CN3CCCC3

Canonical_SMILES CC(CNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1)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)/f/h23H

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)/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:53nCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3675,5.044,0;1.369,4.044,0;-.3676,5.0464,0;.5036,5.5477,0;.4977,3.5426,0;-.375,4.0413,0;-1.4885,8.3035,0;;1.0015,0,0;-.4913,7.3006,0;.5115,8.2977,0;-.3065,.9518,0;1.3133,.9518,0;-.4885,8.3006,0;.5086,7.2977,0;-3.9831,10.1767,0;-4.986,9.1796,0;.4993,2.5426,0;-2.986,9.1738,0;-3.986,9.1767,0;.5008,1.5426,0;-1.986,9.1709,0;-1.991,7.4389,0;-1.2417,3.5425,0;1.5086,7.2949,0;1.8009,5.2934,0;1.802,3.794,0;-.7995,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9913,7.302,0;-.4928,6.8006,0;1.0115,8.2963,0;.513,8.7977,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.487,8.8006,0;-3.4831,10.1752,0;-4.4831,10.1781,0;-3.9817,10.6767,0;-4.9845,9.6796,0;-4.9874,8.6796,0;-5.486,9.181,0;.9993,2.5434,0;-.0007,2.5418,0;-2.9874,8.6738,0;-2.9845,9.6738,0;-3.9874,8.6767,0;-1.7347,9.6032,0;

Duplicates DB12360_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p0.sdf

Formula	C₂₀H₂₈F₂N₂O
MW	350.45
InChIKey	DJRDLCHHQYHQQK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.0973
PSA	32.34
MR	99.5347
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.49951
PM7_Total_Energy_ev	-4433.33454
PM7_Electronic_Energy_ev	-33151.10383
PM7_Dipole_Debye	3.127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	395.92
PM7_COSMO_Volue_cubic_ang	447.2
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.3724645879863644
OPENEYE_Name	3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-~{N}-isobutyl-cyclobutanecarboxamide
SMILES	c1cc(c(cc1C2(CC(C2)C(=O)NCC(C)C)F)F)CN3CCCC3
Canonical_SMILES	CC(CNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1)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)/f/h23H
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)/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:53nCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3675,5.044,0;1.369,4.044,0;-.3676,5.0464,0;.5036,5.5477,0;.4977,3.5426,0;-.375,4.0413,0;-1.4885,8.3035,0;;1.0015,0,0;-.4913,7.3006,0;.5115,8.2977,0;-.3065,.9518,0;1.3133,.9518,0;-.4885,8.3006,0;.5086,7.2977,0;-3.9831,10.1767,0;-4.986,9.1796,0;.4993,2.5426,0;-2.986,9.1738,0;-3.986,9.1767,0;.5008,1.5426,0;-1.986,9.1709,0;-1.991,7.4389,0;-1.2417,3.5425,0;1.5086,7.2949,0;1.8009,5.2934,0;1.802,3.794,0;-.7995,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9913,7.302,0;-.4928,6.8006,0;1.0115,8.2963,0;.513,8.7977,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.487,8.8006,0;-3.4831,10.1752,0;-4.4831,10.1781,0;-3.9817,10.6767,0;-4.9845,9.6796,0;-4.9874,8.6796,0;-5.486,9.181,0;.9993,2.5434,0;-.0007,2.5418,0;-2.9874,8.6738,0;-2.9845,9.6738,0;-3.9874,8.6767,0;-1.7347,9.6032,0;
Duplicates	DB12360_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12360_p0.sdf