CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07316_p7 (6732)

Formula C₂₃H₃₁F₃N₃O₃

MW 454.52

InChIKey FAVXIEFZKPJZRT-MJMZGIPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.6433

PSA 88.07

MR 117.111

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.7449

PM7_Total_Energy_ev -6078.75427

PM7_Electronic_Energy_ev -51324.45995

PM7_Dipole_Debye 26.05886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.03

PM7_LUMO_Energy_ev -3.305

PM7_COSMO_Area_square_ang 434.85

PM7_COSMO_Volue_cubic_ang 546.27

PM7_Electron_Affinity_ev 3.305

PM7_Ionization_Energy_ev 12.03

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -7.6675

PM7_Electronigativity_ev 7.6675

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 6.738172636103152

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

SMILES c1cc(ccc1C(=O)N(C2CC2)C3CC[NH+](CC3)CC4(CC4)C(=O)N)C(C)(C(F)(F)F)O

Canonical_SMILES O=C(N([C@@H]1CC[N@H+](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)/p+1/fC23H31F3N3O3/h28H,27H2/q+1

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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.1338,6.0307,0;-.206,-2.1068,0;.1348,-3.047,0;-3.1244,5.1851,0;-3.1221,4.1851,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7807,-2.281,0;;-2.255,4.6871,0;4.8798,-6.0357,0;-1.1275,3.3488,0;5.6465,-5.3936,0;6.2885,-6.1603,0;0,2.0104,0;-.1485,5.8597,0;1.1236,-1.3417,0;2.4515,-.2296,0;-1.4783,6.9695,0;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;-3.617,5.2706,0;-2.9548,5.6555,0;-2.9503,3.7155,0;-3.6143,4.0973,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.0238,5.3903,0;.1719,6.2436,0;6.3268,-4.2591,0;.3221,2.3928,0;

Duplicates DB07316_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p7.sdf

Formula	C₂₃H₃₁F₃N₃O₃
MW	454.52
InChIKey	FAVXIEFZKPJZRT-MJMZGIPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.6433
PSA	88.07
MR	117.111
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.7449
PM7_Total_Energy_ev	-6078.75427
PM7_Electronic_Energy_ev	-51324.45995
PM7_Dipole_Debye	26.05886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.03
PM7_LUMO_Energy_ev	-3.305
PM7_COSMO_Area_square_ang	434.85
PM7_COSMO_Volue_cubic_ang	546.27
PM7_Electron_Affinity_ev	3.305
PM7_Ionization_Energy_ev	12.03
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-7.6675
PM7_Electronigativity_ev	7.6675
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	6.738172636103152
OPENEYE_Name	~{N}-[1-[(1-carbamoylcyclopropyl)methyl]piperidin-1-ium-4-yl]-~{N}-cyclopropyl-4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)N(C2CC2)C3CC[NH+](CC3)CC4(CC4)C(=O)N)C(C)(C(F)(F)F)O
Canonical_SMILES	O=C(N([C@@H]1CC[N@H+](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)/p+1/fC23H31F3N3O3/h28H,27H2/q+1
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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.1338,6.0307,0;-.206,-2.1068,0;.1348,-3.047,0;-3.1244,5.1851,0;-3.1221,4.1851,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7807,-2.281,0;;-2.255,4.6871,0;4.8798,-6.0357,0;-1.1275,3.3488,0;5.6465,-5.3936,0;6.2885,-6.1603,0;0,2.0104,0;-.1485,5.8597,0;1.1236,-1.3417,0;2.4515,-.2296,0;-1.4783,6.9695,0;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;-3.617,5.2706,0;-2.9548,5.6555,0;-2.9503,3.7155,0;-3.6143,4.0973,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.0238,5.3903,0;.1719,6.2436,0;6.3268,-4.2591,0;.3221,2.3928,0;
Duplicates	DB07316_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07316_p7.sdf