CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12625_p0 (10400)

Formula C₁₉H₂₆F₃N₃O₃

MW 401.43

InChIKey LCDDAGSJHKEABN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.4729

PSA 84.66

MR 104.61

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.85662

PM7_Total_Energy_ev -5527.0371

PM7_Electronic_Energy_ev -43808.78895

PM7_Dipole_Debye 5.2468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 381.11

PM7_COSMO_Volue_cubic_ang 474.38

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 3.0835743045387995

OPENEYE_Name (3~{R})-4-[(3~{R})-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(~{tert}-butoxymethyl)piperazin-2-one

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCNC(=O)C2COC(C)(C)C)N

Canonical_SMILES N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCNC(=O)[C@H]1COC(C)(C)C

InChI 1/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1

AuxInfo 1/1/N:12,13,14,9,10,15,1,16,2,17,3,18,5,4,6,11,8,7,19,27,26,28,22,20,21,24,23,25/E:(1,2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s7;;;;s3;s8;s11;s15s16;s12s13s14;s7s9;s8s10s11;s18;d7;d8;s17s19;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;s22;/rC:2.5938,6.2626,0;4.3318,5.2627,0;2.5967,5.2626,0;3.4643,6.7652,0;3.4613,4.7601,0;4.3378,6.2678,0;-1.7348,0,0;-.8674,3.2626,0;;0,1.0051,0;-1.7348,1.0051,0;-3.3766,5.4623,0;-3.9693,4.1783,0;-2.0926,4.8696,0;1.7307,4.7626,0;-.0014,3.7626,0;-2.3397,2.6472,0;.8647,4.2626,0;-3.0309,4.524,0;-.8674,-.4976,0;-.8674,1.5126,0;1.3647,3.3966,0;-2.6001,-.5012,0;-1.7334,3.7626,0;-2.6853,3.5856,0;3.4614,7.7652,0;3.4598,3.7601,0;5.2038,6.7678,0;2.1604,6.512,0;4.7641,5.0114,0;.4925,.0864,0;.1701,-.4702,0;.1728,1.4743,0;.4922,.9173,0;-2.227,.9173,0;-2.9074,5.6352,0;-3.8458,5.2895,0;-3.5494,5.9315,0;-4.1421,4.6475,0;-3.7965,3.7092,0;-4.4385,4.0055,0;-1.9198,4.4004,0;-2.2654,5.3388,0;-1.6234,5.0424,0;1.9807,4.3296,0;1.4807,5.1956,0;-.2514,4.1956,0;.2486,3.3296,0;-1.8705,2.8201,0;-2.8089,2.4744,0;.6147,4.6956,0;-.8674,-.9976,0;1.8647,3.3966,0;1.1147,2.9636,0;

Duplicates DB12625_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p0.sdf

Formula	C₁₉H₂₆F₃N₃O₃
MW	401.43
InChIKey	LCDDAGSJHKEABN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.4729
PSA	84.66
MR	104.61
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.85662
PM7_Total_Energy_ev	-5527.0371
PM7_Electronic_Energy_ev	-43808.78895
PM7_Dipole_Debye	5.2468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	381.11
PM7_COSMO_Volue_cubic_ang	474.38
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	3.0835743045387995
OPENEYE_Name	(3~{R})-4-[(3~{R})-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(~{tert}-butoxymethyl)piperazin-2-one
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCNC(=O)C2COC(C)(C)C)N
Canonical_SMILES	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCNC(=O)[C@H]1COC(C)(C)C
InChI	1/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
AuxInfo	1/1/N:12,13,14,9,10,15,1,16,2,17,3,18,5,4,6,11,8,7,19,27,26,28,22,20,21,24,23,25/E:(1,2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s7;;;;s3;s8;s11;s15s16;s12s13s14;s7s9;s8s10s11;s18;d7;d8;s17s19;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;s22;/rC:2.5938,6.2626,0;4.3318,5.2627,0;2.5967,5.2626,0;3.4643,6.7652,0;3.4613,4.7601,0;4.3378,6.2678,0;-1.7348,0,0;-.8674,3.2626,0;;0,1.0051,0;-1.7348,1.0051,0;-3.3766,5.4623,0;-3.9693,4.1783,0;-2.0926,4.8696,0;1.7307,4.7626,0;-.0014,3.7626,0;-2.3397,2.6472,0;.8647,4.2626,0;-3.0309,4.524,0;-.8674,-.4976,0;-.8674,1.5126,0;1.3647,3.3966,0;-2.6001,-.5012,0;-1.7334,3.7626,0;-2.6853,3.5856,0;3.4614,7.7652,0;3.4598,3.7601,0;5.2038,6.7678,0;2.1604,6.512,0;4.7641,5.0114,0;.4925,.0864,0;.1701,-.4702,0;.1728,1.4743,0;.4922,.9173,0;-2.227,.9173,0;-2.9074,5.6352,0;-3.8458,5.2895,0;-3.5494,5.9315,0;-4.1421,4.6475,0;-3.7965,3.7092,0;-4.4385,4.0055,0;-1.9198,4.4004,0;-2.2654,5.3388,0;-1.6234,5.0424,0;1.9807,4.3296,0;1.4807,5.1956,0;-.2514,4.1956,0;.2486,3.3296,0;-1.8705,2.8201,0;-2.8089,2.4744,0;.6147,4.6956,0;-.8674,-.9976,0;1.8647,3.3966,0;1.1147,2.9636,0;
Duplicates	DB12625_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12625_p0.sdf