CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01100_p0 (1285)

Formula C₂₈H₂₉F₂N₃O

MW 461.56

InChIKey YVUQSNJEYSNKRX-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 5.7949

PSA 41.03

MR 135.864

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.18317

PM7_Total_Energy_ev -5615.64723

PM7_Electronic_Energy_ev -49259.25416

PM7_Dipole_Debye 6.07087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 466.97

PM7_COSMO_Volue_cubic_ang 561.9

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 2.411430125696668

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

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(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)/f/h31H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0058,0;10.2565,-4.7287,0;8.7861,-3.8077,0;6.4002,-7.6173,0;7.8707,-8.5382,0;.868,.5079,0;.868,-1.5037,0;10.7901,-3.8767,0;9.3196,-2.9558,0;5.8667,-8.4692,0;7.3371,-9.3901,0;9.2572,-4.6898,0;7.3995,-7.6561,0;1.736,0,0;1.736,-1.0071,0;10.3243,-2.986,0;6.3324,-9.36,0;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;6.6334,-5.1114,0;7.4809,-5.6422,0;5.7858,-4.5806,0;8.3284,-6.173,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;10.8551,-2.1385,0;5.8016,-10.2075,0;-.4337,.2487,0;-.4327,-1.2564,0;10.4902,-5.1707,0;8.2864,-3.7905,0;6.1666,-7.1753,0;8.3704,-8.5554,0;.868,1.0079,0;.8677,-2.0037,0;11.2897,-3.8962,0;9.084,-2.5148,0;5.3671,-8.4498,0;7.5727,-9.8311,0;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;6.8987,-4.6877,0;6.368,-5.5352,0;7.2155,-6.066,0;7.7463,-5.2184,0;6.0512,-4.1569,0;5.5205,-5.0044,0;8.7521,-6.4384,0;2.8483,.7865,0;

Duplicates DB01100_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p0.sdf

Formula	C₂₈H₂₉F₂N₃O
MW	461.56
InChIKey	YVUQSNJEYSNKRX-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	5.7949
PSA	41.03
MR	135.864
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.18317
PM7_Total_Energy_ev	-5615.64723
PM7_Electronic_Energy_ev	-49259.25416
PM7_Dipole_Debye	6.07087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	466.97
PM7_COSMO_Volue_cubic_ang	561.9
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	2.411430125696668
OPENEYE_Name	3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(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)/f/h31H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0058,0;10.2565,-4.7287,0;8.7861,-3.8077,0;6.4002,-7.6173,0;7.8707,-8.5382,0;.868,.5079,0;.868,-1.5037,0;10.7901,-3.8767,0;9.3196,-2.9558,0;5.8667,-8.4692,0;7.3371,-9.3901,0;9.2572,-4.6898,0;7.3995,-7.6561,0;1.736,0,0;1.736,-1.0071,0;10.3243,-2.986,0;6.3324,-9.36,0;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;6.6334,-5.1114,0;7.4809,-5.6422,0;5.7858,-4.5806,0;8.3284,-6.173,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;10.8551,-2.1385,0;5.8016,-10.2075,0;-.4337,.2487,0;-.4327,-1.2564,0;10.4902,-5.1707,0;8.2864,-3.7905,0;6.1666,-7.1753,0;8.3704,-8.5554,0;.868,1.0079,0;.8677,-2.0037,0;11.2897,-3.8962,0;9.084,-2.5148,0;5.3671,-8.4498,0;7.5727,-9.8311,0;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;6.8987,-4.6877,0;6.368,-5.5352,0;7.2155,-6.066,0;7.7463,-5.2184,0;6.0512,-4.1569,0;5.5205,-5.0044,0;8.7521,-6.4384,0;2.8483,.7865,0;
Duplicates	DB01100_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01100_p0.sdf