CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04338_p7 (4654)

Formula C₁₈H₂₀FN₆

MW 339.4

InChIKey VSPFURGQAYMVAN-UOOYDXFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.7771

PSA 86.23

MR 99.1068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.7475

PM7_Total_Energy_ev -4055.97339

PM7_Electronic_Energy_ev -32075.61798

PM7_Dipole_Debye 26.19257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 339.52

PM7_COSMO_Volue_cubic_ang 403.39

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -7.6465

PM7_Electronigativity_ev 7.6465

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 8.12181723155994

OPENEYE_Name 4-[5-(4-fluorophenyl)-3-piperidin-1-ium-4-yl-imidazol-4-yl]pyrimidin-2-amine

SMILES c1cc(ccc1c2c(n(cn2)C3CC[NH2+]CC3)c4ccnc(n4)N)F

Canonical_SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CC[NH2+]CC1

InChI 1/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)/p+1/fC18H20FN6/h21H,20H2/q+1

InChI_3D 1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)/p+1

AuxInfo 1/1/N:1,2,3,4,14,15,5,16,17,6,7,8,9,18,10,11,12,13,25,24,23,19,20,21,22/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+NFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;;s14;s15;s14s15;s6d13;d7s11;d10s13;s7s12s18;s16s17;s13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s24;s24;s23;/rC:4.084,-2.2093,0;3.545,-.5602,0;5.0395,-1.8971,0;4.5005,-.2479,0;;0,1.0051,0;.3675,-3.0381,0;3.3416,-1.5393,0;5.2526,-.9148,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;1.7348,1.0051,0;-2.3923,-.9208,0;-1.7457,-2.5308,0;-3.3251,-1.2954,0;-2.6785,-2.9054,0;-1.6073,-1.5404,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;-3.4729,-2.2896,0;3.2529,1.8757,0;6.2031,-.6041,0;3.9802,-2.6984,0;3.1724,-.2268,0;5.4106,-2.2321,0;4.6022,.2416,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-3.4431,0;-2.0193,-.5877,0;-2.6559,-.4959,0;-1.6423,-3.02,0;-1.246,-2.5134,0;-3.427,-.8059,0;-3.8249,-1.3098,0;-3.0495,-3.2406,0;-2.4136,-3.3294,0;-1.3712,-1.0996,0;-3.9478,-2.1331,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.7077,-2.731,0;

Duplicates DB04338_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04338_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04338_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04338_p7.sdf

Formula	C₁₈H₂₀FN₆
MW	339.4
InChIKey	VSPFURGQAYMVAN-UOOYDXFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.7771
PSA	86.23
MR	99.1068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.7475
PM7_Total_Energy_ev	-4055.97339
PM7_Electronic_Energy_ev	-32075.61798
PM7_Dipole_Debye	26.19257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	339.52
PM7_COSMO_Volue_cubic_ang	403.39
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-7.6465
PM7_Electronigativity_ev	7.6465
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	8.12181723155994
OPENEYE_Name	4-[5-(4-fluorophenyl)-3-piperidin-1-ium-4-yl-imidazol-4-yl]pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(n(cn2)C3CC[NH2+]CC3)c4ccnc(n4)N)F
Canonical_SMILES	Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CC[NH2+]CC1
InChI	1/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)/p+1/fC18H20FN6/h21H,20H2/q+1
InChI_3D	1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)/p+1
AuxInfo	1/1/N:1,2,3,4,14,15,5,16,17,6,7,8,9,18,10,11,12,13,25,24,23,19,20,21,22/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+NFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;;s14;s15;s14s15;s6d13;d7s11;d10s13;s7s12s18;s16s17;s13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s24;s24;s23;/rC:4.084,-2.2093,0;3.545,-.5602,0;5.0395,-1.8971,0;4.5005,-.2479,0;;0,1.0051,0;.3675,-3.0381,0;3.3416,-1.5393,0;5.2526,-.9148,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;1.7348,1.0051,0;-2.3923,-.9208,0;-1.7457,-2.5308,0;-3.3251,-1.2954,0;-2.6785,-2.9054,0;-1.6073,-1.5404,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;-3.4729,-2.2896,0;3.2529,1.8757,0;6.2031,-.6041,0;3.9802,-2.6984,0;3.1724,-.2268,0;5.4106,-2.2321,0;4.6022,.2416,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-3.4431,0;-2.0193,-.5877,0;-2.6559,-.4959,0;-1.6423,-3.02,0;-1.246,-2.5134,0;-3.427,-.8059,0;-3.8249,-1.3098,0;-3.0495,-3.2406,0;-2.4136,-3.3294,0;-1.3712,-1.0996,0;-3.9478,-2.1331,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.7077,-2.731,0;
Duplicates	DB04338_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04338_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04338_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04338_p7.sdf