CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07316_p0 (6731)

Formula C₂₃H₃₀F₃N₃O₃

MW 453.51

InChIKey FAVXIEFZKPJZRT-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.4291

PSA 86.87

MR 116.149

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.72172

PM7_Total_Energy_ev -6070.94011

PM7_Electronic_Energy_ev -50607.82889

PM7_Dipole_Debye 5.12868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 440.21

PM7_COSMO_Volue_cubic_ang 547.85

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.7362909400123687

OPENEYE_Name ~{N}-[1-[(1-carbamoylcyclopropyl)methyl]-4-piperidyl]-~{N}-cyclopropyl-4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]benzamide

SMILES c1cc(ccc1C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)C(C)(C(F)(F)F)O

Canonical_SMILES O=C(N(C1CCN(CC1)CC1(CC1)C(=O)N)C1CC1)c1ccc(cc1)[C@@](C(F)(F)F)(O)C

InChI 1/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/f/h27H2

InChI_3D 1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,9,10,13,14,11,12,15,16,21,5,6,17,18,7,8,22,19,23,30,31,32,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;;;s13;s14;s9s10;s13s14;s8s11s12;;s19;s6s20;s22;s15s16s21;s8;s7s17s18;d7;d8;s22;s23;s23;s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s25;s25;s29;/rC:4.2166,-2.3351,0;2.8865,-3.449,0;4.862,-3.1057,0;3.5319,-4.2197,0;3.2321,-2.5106,0;4.5229,-4.0519,0;2.1086,-1.169,0;1.7232,4.3155,0;-.206,-2.1068,0;.1348,-3.047,0;-.344,4.9514,0;-.9865,4.1851,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7807,-2.281,0;;0,4.0104,0;4.8798,-6.0357,0;0,3.0104,0;5.6465,-5.3936,0;6.2885,-6.1603,0;0,2.0104,0;2.0645,5.2555,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.3665,3.55,0;6.4132,-4.7516,0;7.0552,-5.5182,0;5.5219,-6.8023,0;6.9306,-6.9269,0;4.3874,-1.8651,0;2.3939,-3.5347,0;5.3543,-3.0179,0;3.359,-4.6889,0;-.6985,-2.1932,0;-.2057,-1.6068,0;.4554,-3.4306,0;-.2986,-3.2962,0;-.6657,5.3342,0;.0887,5.2018,0;-1.1577,3.7153,0;-1.4196,4.4351,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2132,-2.5318,0;-.321,-.3833,0;5.2008,-6.419,0;4.5588,-5.6523,0;4.4965,-6.3567,0;.5,3.0104,0;-.5,3.0104,0;1.7429,5.6383,0;2.5569,5.3427,0;6.3268,-4.2591,0;

Duplicates DB07316_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p0.sdf

Formula	C₂₃H₃₀F₃N₃O₃
MW	453.51
InChIKey	FAVXIEFZKPJZRT-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.4291
PSA	86.87
MR	116.149
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.72172
PM7_Total_Energy_ev	-6070.94011
PM7_Electronic_Energy_ev	-50607.82889
PM7_Dipole_Debye	5.12868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	440.21
PM7_COSMO_Volue_cubic_ang	547.85
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.7362909400123687
OPENEYE_Name	~{N}-[1-[(1-carbamoylcyclopropyl)methyl]-4-piperidyl]-~{N}-cyclopropyl-4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)C(C)(C(F)(F)F)O
Canonical_SMILES	O=C(N(C1CCN(CC1)CC1(CC1)C(=O)N)C1CC1)c1ccc(cc1)[C@@](C(F)(F)F)(O)C
InChI	1/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/f/h27H2
InChI_3D	1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,9,10,13,14,11,12,15,16,21,5,6,17,18,7,8,22,19,23,30,31,32,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;;;s13;s14;s9s10;s13s14;s8s11s12;;s19;s6s20;s22;s15s16s21;s8;s7s17s18;d7;d8;s22;s23;s23;s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s25;s25;s29;/rC:4.2166,-2.3351,0;2.8865,-3.449,0;4.862,-3.1057,0;3.5319,-4.2197,0;3.2321,-2.5106,0;4.5229,-4.0519,0;2.1086,-1.169,0;1.7232,4.3155,0;-.206,-2.1068,0;.1348,-3.047,0;-.344,4.9514,0;-.9865,4.1851,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7807,-2.281,0;;0,4.0104,0;4.8798,-6.0357,0;0,3.0104,0;5.6465,-5.3936,0;6.2885,-6.1603,0;0,2.0104,0;2.0645,5.2555,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.3665,3.55,0;6.4132,-4.7516,0;7.0552,-5.5182,0;5.5219,-6.8023,0;6.9306,-6.9269,0;4.3874,-1.8651,0;2.3939,-3.5347,0;5.3543,-3.0179,0;3.359,-4.6889,0;-.6985,-2.1932,0;-.2057,-1.6068,0;.4554,-3.4306,0;-.2986,-3.2962,0;-.6657,5.3342,0;.0887,5.2018,0;-1.1577,3.7153,0;-1.4196,4.4351,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2132,-2.5318,0;-.321,-.3833,0;5.2008,-6.419,0;4.5588,-5.6523,0;4.4965,-6.3567,0;.5,3.0104,0;-.5,3.0104,0;1.7429,5.6383,0;2.5569,5.3427,0;6.3268,-4.2591,0;
Duplicates	DB07316_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p0.sdf