CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00637_p7 (702)

Formula C₂₈H₃₂FN₄O

MW 459.59

InChIKey GXDALQBWZGODGZ-IFBNYUNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 5.5764

PSA 43.52

MR 140.226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.08641

PM7_Total_Energy_ev -5369.25755

PM7_Electronic_Energy_ev -50782.66353

PM7_Dipole_Debye 9.97421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -3.249

PM7_COSMO_Area_square_ang 465.92

PM7_COSMO_Volue_cubic_ang 571.41

PM7_Electron_Affinity_ev 3.249

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -7.0425

PM7_Electronigativity_ev 7.0425

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 6.537077402135231

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CC[NH+](CC4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CC[N@@H+]1CC[C@@H](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2

InChI 1/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+1/fC28H32FN4O/h30,32H/q+1

InChI_3D 1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+1

AuxInfo 1/1/N:25,1,2,7,8,5,6,3,4,11,12,9,10,26,20,21,28,22,23,27,13,14,18,24,17,15,16,19,34,32,29,31,30,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s20;s21;s20s21;;s13;s14;s26;s15d19;s16s19s27;s22s23s28;s19s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s31;/rC:;0,1.0058,0;9.5401,-4.306,0;8.035,-5.1692,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;10.0402,-5.178,0;8.5351,-6.0411,0;2.9513,4.9161,0;4.6013,4.3799,0;8.54,-4.306,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;9.5402,-6.05,0;3.9332,5.1309,0;3.2858,.5022,0;4.9557,-1.3492,0;5.5506,.2806,0;5.9,-1.6939,0;6.4949,-.0641,0;4.7858,-.3637,0;11.0377,-6.9203,0;8.0425,-3.4386,0;3.0029,2.2678,0;7.545,-2.5711,0;2.6938,-.3126,0;2.6938,1.3168,0;6.6744,-1.0531,0;4.2858,.5023,0;10.0377,-6.9174,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7907,-3.8733,0;7.535,-5.167,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.5402,-5.1779,0;8.2826,-6.4727,0;2.6156,5.2867,0;5.0907,4.4824,0;4.4557,-1.3478,0;4.868,-1.8415,0;5.8006,.7136,0;5.1673,.6016,0;5.6488,-2.1262,0;6.2815,-2.0171,0;6.9949,-.0626,0;6.5812,.4284,0;4.3157,-.5339,0;11.0363,-7.4203,0;11.0392,-6.4203,0;11.5377,-6.9217,0;8.4763,-3.1898,0;7.6088,-3.6873,0;3.4784,2.1133,0;2.5273,2.4224,0;7.9787,-2.3224,0;7.1113,-2.8199,0;4.5358,.9353,0;7.144,-.8815,0;

Duplicates DB00637_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00637_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00637_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00637_p7.sdf

Formula	C₂₈H₃₂FN₄O
MW	459.59
InChIKey	GXDALQBWZGODGZ-IFBNYUNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	5.5764
PSA	43.52
MR	140.226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.08641
PM7_Total_Energy_ev	-5369.25755
PM7_Electronic_Energy_ev	-50782.66353
PM7_Dipole_Debye	9.97421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-3.249
PM7_COSMO_Area_square_ang	465.92
PM7_COSMO_Volue_cubic_ang	571.41
PM7_Electron_Affinity_ev	3.249
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-7.0425
PM7_Electronigativity_ev	7.0425
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	6.537077402135231
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CC[NH+](CC4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CC[N@@H+]1CC[C@@H](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
InChI	1/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+1/fC28H32FN4O/h30,32H/q+1
InChI_3D	1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+1
AuxInfo	1/1/N:25,1,2,7,8,5,6,3,4,11,12,9,10,26,20,21,28,22,23,27,13,14,18,24,17,15,16,19,34,32,29,31,30,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s20;s21;s20s21;;s13;s14;s26;s15d19;s16s19s27;s22s23s28;s19s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s31;/rC:;0,1.0058,0;9.5401,-4.306,0;8.035,-5.1692,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;10.0402,-5.178,0;8.5351,-6.0411,0;2.9513,4.9161,0;4.6013,4.3799,0;8.54,-4.306,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;9.5402,-6.05,0;3.9332,5.1309,0;3.2858,.5022,0;4.9557,-1.3492,0;5.5506,.2806,0;5.9,-1.6939,0;6.4949,-.0641,0;4.7858,-.3637,0;11.0377,-6.9203,0;8.0425,-3.4386,0;3.0029,2.2678,0;7.545,-2.5711,0;2.6938,-.3126,0;2.6938,1.3168,0;6.6744,-1.0531,0;4.2858,.5023,0;10.0377,-6.9174,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7907,-3.8733,0;7.535,-5.167,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.5402,-5.1779,0;8.2826,-6.4727,0;2.6156,5.2867,0;5.0907,4.4824,0;4.4557,-1.3478,0;4.868,-1.8415,0;5.8006,.7136,0;5.1673,.6016,0;5.6488,-2.1262,0;6.2815,-2.0171,0;6.9949,-.0626,0;6.5812,.4284,0;4.3157,-.5339,0;11.0363,-7.4203,0;11.0392,-6.4203,0;11.5377,-6.9217,0;8.4763,-3.1898,0;7.6088,-3.6873,0;3.4784,2.1133,0;2.5273,2.4224,0;7.9787,-2.3224,0;7.1113,-2.8199,0;4.5358,.9353,0;7.144,-.8815,0;
Duplicates	DB00637_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00637_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00637_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00637_p7.sdf