CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11951 (9674)

Formula C₂₂H₂₀F₂N₄O₂

MW 410.43

InChIKey MUGXRYIUWFITCP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.815

PSA 77

MR 106.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.63528

PM7_Total_Energy_ev -5237.30385

PM7_Electronic_Energy_ev -42710.14311

PM7_Dipole_Debye 3.73586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 392.74

PM7_COSMO_Volue_cubic_ang 478.06

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 2.890781257039874

OPENEYE_Name (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-~{N}-(5-fluoro-2-pyridyl)cyclopropanecarboxamide

SMILES c1cc(cc(c1)F)C2(CC2C(=O)Nc3ccc(cn3)F)COc4cnc(nc4C)C

Canonical_SMILES O=C([C@@H]1C[C@@]1(COc1cnc(nc1C)C)c1cccc(c1)F)Nc1ccc(cn1)F

InChI 1/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/f/h28H

InChI_3D 1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,17,8,7,22,13,15,9,11,12,18,10,14,16,19,29,30,24,23,25,26,27,28/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;d7;d3s6;s4d8;s10;s5;;;;s16s17;s9s17s18;s13;s15;s19;s8d14;s7d15;d13s15;s14s16;d16;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:-.3556,7.6959,0;-.3581,6.6959,0;-1.2263,8.1982,0;;-.8675,.4975,0;-2.0932,6.6953,0;-2.8805,2.3809,0;.8675,1.5027,0;-1.2224,6.193,0;-3.5275,3.15,0;-2.0995,7.7004,0;.8675,.4975,0;-4.5116,2.9725,0;-.8675,1.5027,0;-4.2081,1.2642,0;-1.7379,3.0001,0;-.2323,4.2702,0;-.8734,3.5027,0;-1.2192,4.443,0;-5.1553,3.7378,0;-4.5517,.325,0;-2.2035,4.2668,0;0,2.0104,0;-3.2176,1.4341,0;-4.8551,2.0333,0;-1.735,2.0001,0;-2.6054,3.4976,0;-3.1879,4.0906,0;-2.9658,8.2,0;1.7328,-.0038,0;.0777,7.9455,0;.0751,6.4461,0;-1.225,8.6982,0;0,-.5,0;-1.3001,.2469,0;-2.5254,6.4438,0;-2.3884,2.4697,0;1.3012,1.7514,0;.2012,4.021,0;-.062,4.7403,0;-.551,3.1205,0;-5.5379,3.4159,0;-4.7727,4.0596,0;-5.4771,4.1204,0;-5.0212,.4969,0;-4.0821,.1532,0;-4.7235,-.1445,0;-2.2916,4.759,0;-2.1154,3.7746,0;-2.1673,1.7489,0;

Duplicates DB11951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11951.sdf

Formula	C₂₂H₂₀F₂N₄O₂
MW	410.43
InChIKey	MUGXRYIUWFITCP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.815
PSA	77
MR	106.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.63528
PM7_Total_Energy_ev	-5237.30385
PM7_Electronic_Energy_ev	-42710.14311
PM7_Dipole_Debye	3.73586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	392.74
PM7_COSMO_Volue_cubic_ang	478.06
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	2.890781257039874
OPENEYE_Name	(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-~{N}-(5-fluoro-2-pyridyl)cyclopropanecarboxamide
SMILES	c1cc(cc(c1)F)C2(CC2C(=O)Nc3ccc(cn3)F)COc4cnc(nc4C)C
Canonical_SMILES	O=C([C@@H]1C[C@@]1(COc1cnc(nc1C)C)c1cccc(c1)F)Nc1ccc(cn1)F
InChI	1/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/f/h28H
InChI_3D	1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,17,8,7,22,13,15,9,11,12,18,10,14,16,19,29,30,24,23,25,26,27,28/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;d7;d3s6;s4d8;s10;s5;;;;s16s17;s9s17s18;s13;s15;s19;s8d14;s7d15;d13s15;s14s16;d16;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:-.3556,7.6959,0;-.3581,6.6959,0;-1.2263,8.1982,0;;-.8675,.4975,0;-2.0932,6.6953,0;-2.8805,2.3809,0;.8675,1.5027,0;-1.2224,6.193,0;-3.5275,3.15,0;-2.0995,7.7004,0;.8675,.4975,0;-4.5116,2.9725,0;-.8675,1.5027,0;-4.2081,1.2642,0;-1.7379,3.0001,0;-.2323,4.2702,0;-.8734,3.5027,0;-1.2192,4.443,0;-5.1553,3.7378,0;-4.5517,.325,0;-2.2035,4.2668,0;0,2.0104,0;-3.2176,1.4341,0;-4.8551,2.0333,0;-1.735,2.0001,0;-2.6054,3.4976,0;-3.1879,4.0906,0;-2.9658,8.2,0;1.7328,-.0038,0;.0777,7.9455,0;.0751,6.4461,0;-1.225,8.6982,0;0,-.5,0;-1.3001,.2469,0;-2.5254,6.4438,0;-2.3884,2.4697,0;1.3012,1.7514,0;.2012,4.021,0;-.062,4.7403,0;-.551,3.1205,0;-5.5379,3.4159,0;-4.7727,4.0596,0;-5.4771,4.1204,0;-5.0212,.4969,0;-4.0821,.1532,0;-4.7235,-.1445,0;-2.2916,4.759,0;-2.1154,3.7746,0;-2.1673,1.7489,0;
Duplicates	DB11951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11951.sdf