CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07271_s0_p0 (6681)

Formula C₁₇H₁₉F₆N₃O₂

MW 411.36

InChIKey RMDAPSXWBVPVOG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.0003

PSA 75.43

MR 94.0641

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.49938

PM7_Total_Energy_ev -6288.97745

PM7_Electronic_Energy_ev -44285.22686

PM7_Dipole_Debye 8.56774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 370.71

PM7_COSMO_Volue_cubic_ang 436.99

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -5.482

PM7_Electronigativity_ev 5.482

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 3.385033115566569

OPENEYE_Name (3~{S})-4-[(3~{R})-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

SMILES c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N

Canonical_SMILES N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@@H]1CC(F)(F)F

InChI 1/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/f/h25H

InChI_3D 1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14+/m1/s1

AuxInfo 1/1/N:9,10,11,13,1,14,2,15,3,16,5,4,6,12,8,7,17,24,23,25,26,27,28,20,18,19,22,21/E:(21,22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s7;s3;s8;s12;s13s14;s15;s7s10;s8s11s12;s16;d7;d8;s4;s5;s6;s17;s17;s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;s20;/rC:-3.2249,4.6445,0;-3.2367,6.6496,0;-2.3625,5.1508,0;-4.0976,5.1432,0;-2.364,6.1508,0;-4.108,6.1483,0;2.2562,.0066,0;1.1104,3.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;-1.4943,4.6546,0;.2422,3.6623,0;2.4056,2.6953,0;-.6261,4.1584,0;3.382,2.4793,0;1.6314,-.783,0;1.1181,1.4161,0;-.1299,5.0267,0;3.2321,-.2117,0;1.9742,3.6699,0;-4.9599,4.6369,0;-1.4995,6.6534,0;-4.9762,6.6445,0;3.598,3.4556,0;3.166,1.5029,0;4.3584,2.2632,0;-3.2219,4.1445,0;-3.2375,7.1496,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.5276,.9895,0;-1.2462,5.0887,0;-1.7424,4.2205,0;-.0059,3.2282,0;.4903,4.0964,0;2.5136,3.1835,0;1.9174,2.8033,0;-.8741,3.7243,0;1.8495,-1.2329,0;-.3818,5.4586,0;.3701,5.0289,0;

Duplicates DB07271_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p0.sdf

Formula	C₁₇H₁₉F₆N₃O₂
MW	411.36
InChIKey	RMDAPSXWBVPVOG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.0003
PSA	75.43
MR	94.0641
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.49938
PM7_Total_Energy_ev	-6288.97745
PM7_Electronic_Energy_ev	-44285.22686
PM7_Dipole_Debye	8.56774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	370.71
PM7_COSMO_Volue_cubic_ang	436.99
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-5.482
PM7_Electronigativity_ev	5.482
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	3.385033115566569
OPENEYE_Name	(3~{S})-4-[(3~{R})-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILES	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N
Canonical_SMILES	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@@H]1CC(F)(F)F
InChI	1/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/f/h25H
InChI_3D	1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14+/m1/s1
AuxInfo	1/1/N:9,10,11,13,1,14,2,15,3,16,5,4,6,12,8,7,17,24,23,25,26,27,28,20,18,19,22,21/E:(21,22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s7;s3;s8;s12;s13s14;s15;s7s10;s8s11s12;s16;d7;d8;s4;s5;s6;s17;s17;s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;s20;/rC:-3.2249,4.6445,0;-3.2367,6.6496,0;-2.3625,5.1508,0;-4.0976,5.1432,0;-2.364,6.1508,0;-4.108,6.1483,0;2.2562,.0066,0;1.1104,3.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;-1.4943,4.6546,0;.2422,3.6623,0;2.4056,2.6953,0;-.6261,4.1584,0;3.382,2.4793,0;1.6314,-.783,0;1.1181,1.4161,0;-.1299,5.0267,0;3.2321,-.2117,0;1.9742,3.6699,0;-4.9599,4.6369,0;-1.4995,6.6534,0;-4.9762,6.6445,0;3.598,3.4556,0;3.166,1.5029,0;4.3584,2.2632,0;-3.2219,4.1445,0;-3.2375,7.1496,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.5276,.9895,0;-1.2462,5.0887,0;-1.7424,4.2205,0;-.0059,3.2282,0;.4903,4.0964,0;2.5136,3.1835,0;1.9174,2.8033,0;-.8741,3.7243,0;1.8495,-1.2329,0;-.3818,5.4586,0;.3701,5.0289,0;
Duplicates	DB07271_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07271_s0_p0.sdf