CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01100_p7 (1286)

Formula C₂₈H₃₀F₂N₃O

MW 462.56

InChIKey YVUQSNJEYSNKRX-MZKRBFPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 6.0091

PSA 42.23

MR 136.826

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.73751

PM7_Total_Energy_ev -5623.14104

PM7_Electronic_Energy_ev -51759.3947

PM7_Dipole_Debye 13.86735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.254

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 443.74

PM7_COSMO_Volue_cubic_ang 568.69

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 11.254

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -7.428

PM7_Electronigativity_ev 7.428

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 7.2105572399372715

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

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2

InChI 1/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1/fC28H30F2N3O/h31-32H/q+1

InChI_3D 1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1

AuxInfo 1/1/N:1,2,25,26,7,8,3,4,5,6,9,10,11,12,20,21,27,22,23,13,14,17,18,24,28,15,16,19,33,34,29,31,30,32/E:(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(22,23)(29,30)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s20;s21;s20s21;;s25;s25;s13s14s26;s15s19;s16s19s24;s22s23s27;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:;0,-1.0058,0;8.7979,-8.7094,0;8.2666,-7.0578,0;3.9875,-8.434,0;4.5187,-10.0857,0;.868,.5079,0;.868,-1.5037,0;9.7548,-8.4017,0;9.2236,-6.75,0;3.0306,-8.7418,0;3.5618,-10.3935,0;8.0586,-8.0359,0;4.7267,-9.1075,0;1.736,0,0;1.736,-1.0071,0;9.9725,-7.4204,0;2.8129,-9.7231,0;3.2858,-.5036,0;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;5.7803,-6.6678,0;6.0865,-7.6198,0;5.4741,-5.7158,0;6.3927,-8.5717,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;10.9245,-7.1142,0;1.8609,-10.0293,0;-.4337,.2487,0;-.4327,-1.2564,0;8.6917,-9.198,0;7.8956,-6.7226,0;4.0936,-7.9454,0;4.8898,-10.4208,0;.868,1.0079,0;.8677,-2.0037,0;10.1244,-8.7384,0;9.3275,-6.2609,0;2.661,-8.405,0;3.4578,-10.8825,0;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;6.2563,-6.5147,0;5.3043,-6.8209,0;5.6105,-7.7728,0;6.5625,-7.4667,0;5.9501,-5.5627,0;4.9982,-5.8689,0;6.5458,-9.0477,0;2.8483,.7865,0;5.4334,-3.9798,0;

Duplicates DB01100_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p7.sdf

Formula	C₂₈H₃₀F₂N₃O
MW	462.56
InChIKey	YVUQSNJEYSNKRX-MZKRBFPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	6.0091
PSA	42.23
MR	136.826
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.73751
PM7_Total_Energy_ev	-5623.14104
PM7_Electronic_Energy_ev	-51759.3947
PM7_Dipole_Debye	13.86735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.254
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	443.74
PM7_COSMO_Volue_cubic_ang	568.69
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	11.254
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-7.428
PM7_Electronigativity_ev	7.428
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	7.2105572399372715
OPENEYE_Name	3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-1-ium-4-yl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N@@H+]1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2
InChI	1/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1/fC28H30F2N3O/h31-32H/q+1
InChI_3D	1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1
AuxInfo	1/1/N:1,2,25,26,7,8,3,4,5,6,9,10,11,12,20,21,27,22,23,13,14,17,18,24,28,15,16,19,33,34,29,31,30,32/E:(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(22,23)(29,30)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s20;s21;s20s21;;s25;s25;s13s14s26;s15s19;s16s19s24;s22s23s27;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:;0,-1.0058,0;8.7979,-8.7094,0;8.2666,-7.0578,0;3.9875,-8.434,0;4.5187,-10.0857,0;.868,.5079,0;.868,-1.5037,0;9.7548,-8.4017,0;9.2236,-6.75,0;3.0306,-8.7418,0;3.5618,-10.3935,0;8.0586,-8.0359,0;4.7267,-9.1075,0;1.736,0,0;1.736,-1.0071,0;9.9725,-7.4204,0;2.8129,-9.7231,0;3.2858,-.5036,0;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;5.7803,-6.6678,0;6.0865,-7.6198,0;5.4741,-5.7158,0;6.3927,-8.5717,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;10.9245,-7.1142,0;1.8609,-10.0293,0;-.4337,.2487,0;-.4327,-1.2564,0;8.6917,-9.198,0;7.8956,-6.7226,0;4.0936,-7.9454,0;4.8898,-10.4208,0;.868,1.0079,0;.8677,-2.0037,0;10.1244,-8.7384,0;9.3275,-6.2609,0;2.661,-8.405,0;3.4578,-10.8825,0;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;6.2563,-6.5147,0;5.3043,-6.8209,0;5.6105,-7.7728,0;6.5625,-7.4667,0;5.9501,-5.5627,0;4.9982,-5.8689,0;6.5458,-9.0477,0;2.8483,.7865,0;5.4334,-3.9798,0;
Duplicates	DB01100_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p7.sdf