CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12867_p0_t1 (10631)

Formula C₂₂H₂₅FN₃O₂

MW 382.46

InChIKey FEBOTPHFXYHVPL-DVWKPZHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.9208

PSA 59.3

MR 112.803

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.28783

PM7_Total_Energy_ev -4648.28379

PM7_Electronic_Energy_ev -36754.45649

PM7_Dipole_Debye 11.62066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.351

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 401.4

PM7_COSMO_Volue_cubic_ang 461.36

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 11.351

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -7.5045

PM7_Electronigativity_ev 7.5045

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 7.320618776810087

OPENEYE_Name 3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]piperidin-1-ium-4-yl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@@H](CC1)n1c(=O)[nH]c2c1cccc2

InChI 1/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1/fC22H25FN3O2/h24-25H/q+1

InChI_3D 1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1

AuxInfo 1/1/N:1,2,21,5,6,20,3,4,7,8,15,16,22,17,18,9,12,19,10,11,14,13,28,23,25,24,27,26/E:(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s9;;;s15;s16;s15s16;s14;s20;s21;s10s13;s11s13s19;s17s18s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:;0,-1.0058,0;7.6736,-9.7355,0;8.0394,-8.0394,0;.868,.5079,0;.868,-1.5037,0;8.6562,-9.9474,0;9.022,-8.2514,0;7.3702,-8.7826,0;1.736,0,0;1.736,-1.0071,0;9.3354,-9.2064,0;3.2858,-.5036,0;6.3927,-8.5717,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;6.0865,-7.6198,0;5.7803,-6.6678,0;5.4741,-5.7158,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;5.7213,-9.3129,0;10.3129,-9.4172,0;-.4337,.2487,0;-.4327,-1.2564,0;7.3374,-10.1055,0;7.8856,-7.5637,0;.868,1.0079,0;.8677,-2.0037,0;8.8079,-10.4238,0;9.3566,-7.8798,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;6.5625,-7.4667,0;5.6105,-7.7728,0;6.2563,-6.5147,0;5.3043,-6.8209,0;5.9501,-5.5627,0;4.9982,-5.8689,0;2.8483,.7865,0;5.4334,-3.9798,0;

Duplicates DB12867_p0_t1;DB12867_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t1.sdf

Formula	C₂₂H₂₅FN₃O₂
MW	382.46
InChIKey	FEBOTPHFXYHVPL-DVWKPZHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.9208
PSA	59.3
MR	112.803
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.28783
PM7_Total_Energy_ev	-4648.28379
PM7_Electronic_Energy_ev	-36754.45649
PM7_Dipole_Debye	11.62066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.351
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	401.4
PM7_COSMO_Volue_cubic_ang	461.36
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	11.351
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-7.5045
PM7_Electronigativity_ev	7.5045
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	7.320618776810087
OPENEYE_Name	3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]piperidin-1-ium-4-yl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@@H](CC1)n1c(=O)[nH]c2c1cccc2
InChI	1/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1/fC22H25FN3O2/h24-25H/q+1
InChI_3D	1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)/p+1
AuxInfo	1/1/N:1,2,21,5,6,20,3,4,7,8,15,16,22,17,18,9,12,19,10,11,14,13,28,23,25,24,27,26/E:(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s9;;;s15;s16;s15s16;s14;s20;s21;s10s13;s11s13s19;s17s18s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:;0,-1.0058,0;7.6736,-9.7355,0;8.0394,-8.0394,0;.868,.5079,0;.868,-1.5037,0;8.6562,-9.9474,0;9.022,-8.2514,0;7.3702,-8.7826,0;1.736,0,0;1.736,-1.0071,0;9.3354,-9.2064,0;3.2858,-.5036,0;6.3927,-8.5717,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;6.0865,-7.6198,0;5.7803,-6.6678,0;5.4741,-5.7158,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;5.7213,-9.3129,0;10.3129,-9.4172,0;-.4337,.2487,0;-.4327,-1.2564,0;7.3374,-10.1055,0;7.8856,-7.5637,0;.868,1.0079,0;.8677,-2.0037,0;8.8079,-10.4238,0;9.3566,-7.8798,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;6.5625,-7.4667,0;5.6105,-7.7728,0;6.2563,-6.5147,0;5.3043,-6.8209,0;5.9501,-5.5627,0;4.9982,-5.8689,0;2.8483,.7865,0;5.4334,-3.9798,0;
Duplicates	DB12867_p0_t1;DB12867_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12867_p0_t1.sdf