CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08382_p7 (7978)

Formula C₁₇H₂₅F₂N₆O

MW 367.42

InChIKey QWEWGXUTRTXFRF-QYQAMZJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.6805

PSA 69.18

MR 107.35

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.06872

PM7_Total_Energy_ev -4762.38961

PM7_Electronic_Energy_ev -36359.28348

PM7_Dipole_Debye 12.35226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 375.79

PM7_COSMO_Volue_cubic_ang 426.15

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -7.3835

PM7_Electronigativity_ev 7.3835

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 7.714174649780671

OPENEYE_Name (3,3-difluoropyrrolidin-1-yl)-[(2~{S},4~{S})-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-ium-2-yl]methanone

SMILES c1cnc(nc1)N2CCN(CC2)C3CC([NH2+]C3)C(=O)N4CCC(C4)(F)F

Canonical_SMILES O=C(N1CCC(C1)(F)F)[C@H]1[NH2+]C[C@H](C1)N1CCN(CC1)c1ncccn1

InChI 1/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/p+1/fC17H25F2N6O/h22H/q+1

InChI_3D 1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:1,6,2,3,8,11,12,9,10,7,13,14,16,15,5,4,17,25,26,18,19,20,23,21,22,24/E:(3,4)(6,7)(8,9)(18,19)(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNN+NNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;;;s9;s10;;;s5s7;s7s13;s6s14;s2d4;d3s4;s13s15;s4s9s10;s5s8s14;s11s12s16;d5;s17;s17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.188,5.1365,0;10.6648,5.8979,0;6.6092,4.0425,0;9.6862,6.1036,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.2681,2.4568,0;9.855,4.4926,0;7.4732,3.5391,0;5.8641,3.3733,0;10.7691,4.9019,0;.8674,1.5126,0;1.7348,0,0;7.2674,2.5601,0;2.6023,1.5026,0;9.1828,5.2391,0;4.346,2.5027,0;7.6018,5.9466,0;11.0793,3.9512,0;11.7472,5.1102,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;11.1648,5.8982,0;10.7164,6.3952,0;6.2384,4.3778,0;6.9044,4.4461,0;9.8406,6.5792,0;9.2298,6.3078,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.3709,1.9675,0;5.7921,2.3037,0;9.4507,4.1984,0;10.1056,4.0599,0;7.9488,3.3847,0;5.5711,3.7784,0;7.7647,2.5083,0;7.2672,2.0601,0;

Duplicates DB08382_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08382_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08382_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08382_p7.sdf

Formula	C₁₇H₂₅F₂N₆O
MW	367.42
InChIKey	QWEWGXUTRTXFRF-QYQAMZJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.6805
PSA	69.18
MR	107.35
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.06872
PM7_Total_Energy_ev	-4762.38961
PM7_Electronic_Energy_ev	-36359.28348
PM7_Dipole_Debye	12.35226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	375.79
PM7_COSMO_Volue_cubic_ang	426.15
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-7.3835
PM7_Electronigativity_ev	7.3835
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	7.714174649780671
OPENEYE_Name	(3,3-difluoropyrrolidin-1-yl)-[(2~{S},4~{S})-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-ium-2-yl]methanone
SMILES	c1cnc(nc1)N2CCN(CC2)C3CC([NH2+]C3)C(=O)N4CCC(C4)(F)F
Canonical_SMILES	O=C(N1CCC(C1)(F)F)[C@H]1[NH2+]C[C@H](C1)N1CCN(CC1)c1ncccn1
InChI	1/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/p+1/fC17H25F2N6O/h22H/q+1
InChI_3D	1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:1,6,2,3,8,11,12,9,10,7,13,14,16,15,5,4,17,25,26,18,19,20,23,21,22,24/E:(3,4)(6,7)(8,9)(18,19)(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNN+NNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;;;s9;s10;;;s5s7;s7s13;s6s14;s2d4;d3s4;s13s15;s4s9s10;s5s8s14;s11s12s16;d5;s17;s17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.188,5.1365,0;10.6648,5.8979,0;6.6092,4.0425,0;9.6862,6.1036,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;6.2681,2.4568,0;9.855,4.4926,0;7.4732,3.5391,0;5.8641,3.3733,0;10.7691,4.9019,0;.8674,1.5126,0;1.7348,0,0;7.2674,2.5601,0;2.6023,1.5026,0;9.1828,5.2391,0;4.346,2.5027,0;7.6018,5.9466,0;11.0793,3.9512,0;11.7472,5.1102,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;11.1648,5.8982,0;10.7164,6.3952,0;6.2384,4.3778,0;6.9044,4.4461,0;9.8406,6.5792,0;9.2298,6.3078,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.3709,1.9675,0;5.7921,2.3037,0;9.4507,4.1984,0;10.1056,4.0599,0;7.9488,3.3847,0;5.5711,3.7784,0;7.7647,2.5083,0;7.2672,2.0601,0;
Duplicates	DB08382_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08382_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08382_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08382_p7.sdf