CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04908_p7 (5260)

Formula C₂₀H₂₂F₃N₄O

MW 391.42

InChIKey PPRRDFIXUUSXRA-HQBLUQLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 3.01

logP 3.3877

PSA 45.47

MR 110.373

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.21217

PM7_Total_Energy_ev -5184.50645

PM7_Electronic_Energy_ev -38912.3225

PM7_Dipole_Debye 14.20828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.401

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 385.22

PM7_COSMO_Volue_cubic_ang 446.11

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 11.401

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -7.425

PM7_Electronigativity_ev 7.425

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 6.9329256790744465

OPENEYE_Name 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2CC[NH+]3CCN(CC3)c4cccc(c4)C(F)(F)F

Canonical_SMILES O=c1[nH]c2c(n1CC[NH+]1CCN(CC1)c1cccc(c1)C(F)(F)F)cccc2

InChI 1/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)/p+1/fC20H22F3N4O/h24-25H/q+1

InChI_3D 1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,16,17,19,14,15,18,8,9,10,11,12,13,20,26,27,28,21,24,23,22,25/E:(8,9)(11,12)(21,22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;d6s11;;;;s14;s15;;s18;s9;s11s13;s12s13s18;s10s14s15;s16s17s19;d13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s24;/rC:;0,-1.0058,0;1.3461,-8.7488,0;1.9625,-9.5362,0;.868,.5079,0;.868,-1.5037,0;1.7245,-7.8175,0;3.3319,-8.4706,0;2.9535,-9.4019,0;2.7193,-7.6737,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.4794,-5.9597,0;4.0866,-6.6128,0;2.8578,-5.0286,0;4.465,-5.6816,0;3.0028,-2.2695,0;3.3117,-3.2205,0;3.5664,-10.192,0;2.6938,.311,0;2.6938,-1.3184,0;3.0957,-6.7473,0;3.8524,-4.8849,0;4.2858,-.5035,0;4.3565,-9.579,0;2.7763,-10.8049,0;4.1794,-10.9821,0;-.4337,.2487,0;-.4327,-1.2564,0;.8509,-8.8181,0;1.7743,-9.9994,0;.868,1.0079,0;.8677,-2.0037,0;1.4163,-7.4238,0;3.8273,-8.4035,0;2.1448,-6.3313,0;2.0557,-5.6943,0;4.5754,-6.7181,0;4.0673,-7.1124,0;2.3687,-4.9246,0;2.8743,-4.5288,0;4.8017,-5.312,0;4.888,-5.9482,0;2.5272,-2.424,0;3.4783,-2.115,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.8483,.7865,0;4.2948,-4.6519,0;

Duplicates DB04908_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04908_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04908_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04908_p7.sdf

Formula	C₂₀H₂₂F₃N₄O
MW	391.42
InChIKey	PPRRDFIXUUSXRA-HQBLUQLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	3.01
logP	3.3877
PSA	45.47
MR	110.373
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.21217
PM7_Total_Energy_ev	-5184.50645
PM7_Electronic_Energy_ev	-38912.3225
PM7_Dipole_Debye	14.20828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.401
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	385.22
PM7_COSMO_Volue_cubic_ang	446.11
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	11.401
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-7.425
PM7_Electronigativity_ev	7.425
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	6.9329256790744465
OPENEYE_Name	3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CC[NH+]3CCN(CC3)c4cccc(c4)C(F)(F)F
Canonical_SMILES	O=c1[nH]c2c(n1CC[NH+]1CCN(CC1)c1cccc(c1)C(F)(F)F)cccc2
InChI	1/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)/p+1/fC20H22F3N4O/h24-25H/q+1
InChI_3D	1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,16,17,19,14,15,18,8,9,10,11,12,13,20,26,27,28,21,24,23,22,25/E:(8,9)(11,12)(21,22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;d6s11;;;;s14;s15;;s18;s9;s11s13;s12s13s18;s10s14s15;s16s17s19;d13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s24;/rC:;0,-1.0058,0;1.3461,-8.7488,0;1.9625,-9.5362,0;.868,.5079,0;.868,-1.5037,0;1.7245,-7.8175,0;3.3319,-8.4706,0;2.9535,-9.4019,0;2.7193,-7.6737,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.4794,-5.9597,0;4.0866,-6.6128,0;2.8578,-5.0286,0;4.465,-5.6816,0;3.0028,-2.2695,0;3.3117,-3.2205,0;3.5664,-10.192,0;2.6938,.311,0;2.6938,-1.3184,0;3.0957,-6.7473,0;3.8524,-4.8849,0;4.2858,-.5035,0;4.3565,-9.579,0;2.7763,-10.8049,0;4.1794,-10.9821,0;-.4337,.2487,0;-.4327,-1.2564,0;.8509,-8.8181,0;1.7743,-9.9994,0;.868,1.0079,0;.8677,-2.0037,0;1.4163,-7.4238,0;3.8273,-8.4035,0;2.1448,-6.3313,0;2.0557,-5.6943,0;4.5754,-6.7181,0;4.0673,-7.1124,0;2.3687,-4.9246,0;2.8743,-4.5288,0;4.8017,-5.312,0;4.888,-5.9482,0;2.5272,-2.424,0;3.4783,-2.115,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.8483,.7865,0;4.2948,-4.6519,0;
Duplicates	DB04908_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04908_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04908_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04908_p7.sdf