CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06457_p7 (5859)

Formula C₁₉H₂₂FN₄

MW 325.41

InChIKey SFOVDSLXFUGAIV-KNMGIXHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.0036

PSA 46.46

MR 99.5391

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.36417

PM7_Total_Energy_ev -3833.60383

PM7_Electronic_Energy_ev -31147.02324

PM7_Dipole_Debye 13.91773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.997

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 325.94

PM7_COSMO_Volue_cubic_ang 398.57

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 10.997

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -7.209

PM7_Electronigativity_ev 7.209

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 6.859778379091869

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-~{N}-piperidin-1-ium-4-yl-benzimidazol-2-amine

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CC[NH2+]CC4

Canonical_SMILES Fc1ccc(cc1)Cn1c(NC2CC[NH2+]CC2)nc2c1cccc2

InChI 1/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)/p+1/fC19H22FN4/h21-22H/q+1

InChI_3D 1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)/p+1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,14,15,16,17,19,9,12,18,10,11,13,24,22,23,20,21/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNN+NFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s14s15;s9;s10d13;s11s13s19;s16s17;s13s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s22;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;5.3308,-1.9987,0;5.9257,-.3689,0;6.2751,-2.3434,0;6.8699,-.7136,0;5.1609,-1.0132,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;7.0494,-1.7026,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;4.8308,-1.9973,0;5.243,-2.491,0;6.1756,.0641,0;5.5423,-.0479,0;6.0238,-2.7757,0;6.6565,-2.6666,0;7.3699,-.712,0;6.9562,-.2211,0;4.6907,-1.1834,0;3.4784,2.1133,0;2.5273,2.4224,0;7.2982,-2.1363,0;4.5358,.9353,0;7.5191,-1.531,0;

Duplicates DB06457_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06457_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06457_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06457_p7.sdf

Formula	C₁₉H₂₂FN₄
MW	325.41
InChIKey	SFOVDSLXFUGAIV-KNMGIXHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.0036
PSA	46.46
MR	99.5391
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.36417
PM7_Total_Energy_ev	-3833.60383
PM7_Electronic_Energy_ev	-31147.02324
PM7_Dipole_Debye	13.91773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.997
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	325.94
PM7_COSMO_Volue_cubic_ang	398.57
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	10.997
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-7.209
PM7_Electronigativity_ev	7.209
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	6.859778379091869
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-~{N}-piperidin-1-ium-4-yl-benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CC[NH2+]CC4
Canonical_SMILES	Fc1ccc(cc1)Cn1c(NC2CC[NH2+]CC2)nc2c1cccc2
InChI	1/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)/p+1/fC19H22FN4/h21-22H/q+1
InChI_3D	1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)/p+1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,14,15,16,17,19,9,12,18,10,11,13,24,22,23,20,21/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNN+NFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s14s15;s9;s10d13;s11s13s19;s16s17;s13s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;s22;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;5.3308,-1.9987,0;5.9257,-.3689,0;6.2751,-2.3434,0;6.8699,-.7136,0;5.1609,-1.0132,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;7.0494,-1.7026,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;4.8308,-1.9973,0;5.243,-2.491,0;6.1756,.0641,0;5.5423,-.0479,0;6.0238,-2.7757,0;6.6565,-2.6666,0;7.3699,-.712,0;6.9562,-.2211,0;4.6907,-1.1834,0;3.4784,2.1133,0;2.5273,2.4224,0;7.2982,-2.1363,0;4.5358,.9353,0;7.5191,-1.531,0;
Duplicates	DB06457_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06457_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06457_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06457_p7.sdf