CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01459_p0 (1641)

Formula C₃₁H₃₂N₄O₂

MW 492.62

InChIKey FLKWNFFCSSJANB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.32798

PSA 71.03

MR 150.517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.39829

PM7_Total_Energy_ev -5574.14174

PM7_Electronic_Energy_ev -53976.61191

PM7_Dipole_Debye 5.72379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 510.53

PM7_COSMO_Volue_cubic_ang 613.91

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.446129643559773

OPENEYE_Name 4-[4-(2-oxo-3-propanoyl-benzimidazol-1-yl)-1-piperidyl]-2,2-diphenyl-butanenitrile

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)n4c5ccccc5n(c4=O)C(=O)CC

Canonical_SMILES CCC(=O)n1c(=O)n(c2c1cccc2)C1CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N

InChI 1/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3

InChI_3D 1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3

AuxInfo 1/0/N:27,28,2,3,4,5,6,7,9,8,10,11,12,13,15,14,22,23,29,24,25,30,1,16,17,26,19,18,21,20,31,32,35,34,33,37,36/E:(3,4)(5,6,7,8)(11,12,13,14)(17,18)(20,21)(24,25)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;d8;s4;d5;s6;d7;s8;s9;d10s11;d12s13;d14;d15s18;;;;;s22;s23;s22s23;;s21s27;;s29;s1s16s17s29;t1;s18s20s21;s19s20s26;s24s25s30;d20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:8.3284,-6.173,0;9.4768,-2.4552,0;5.4849,-8.8292,0;8.4775,-2.4164,0;9.948,-3.3373,0;6.4842,-8.868,0;5.0138,-7.9471,0;;0,-1.0058,0;7.944,-3.2683,0;9.4144,-4.1892,0;7.0177,-8.0161,0;5.5473,-7.0952,0;.868,.5079,0;.868,-1.5037,0;8.4097,-4.1591,0;6.552,-7.1253,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;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;4.9592,1.6778,0;3.981,1.4699,0;6.6334,-5.1114,0;5.7858,-4.5806,0;7.4809,-5.6422,0;9.1759,-6.7038,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;2.3337,2.0052,0;9.7422,-2.0315,0;5.2195,-9.2529,0;8.2439,-1.9744,0;10.4477,-3.3545,0;6.7178,-9.31,0;4.5141,-7.9299,0;-.4337,.2487,0;-.4327,-1.2564,0;7.4444,-3.2489,0;9.65,-4.6302,0;7.5174,-8.0355,0;5.3117,-6.6541,0;.868,1.0079,0;.8677,-2.0037,0;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;5.0631,1.1887,0;4.8552,2.1669,0;5.4482,1.7817,0;4.0849,.9808,0;3.8771,1.959,0;6.368,-5.5352,0;6.8987,-4.6877,0;6.0512,-4.1569,0;5.5205,-5.0044,0;

Duplicates DB01459_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p0.sdf

Formula	C₃₁H₃₂N₄O₂
MW	492.62
InChIKey	FLKWNFFCSSJANB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.32798
PSA	71.03
MR	150.517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.39829
PM7_Total_Energy_ev	-5574.14174
PM7_Electronic_Energy_ev	-53976.61191
PM7_Dipole_Debye	5.72379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	510.53
PM7_COSMO_Volue_cubic_ang	613.91
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.446129643559773
OPENEYE_Name	4-[4-(2-oxo-3-propanoyl-benzimidazol-1-yl)-1-piperidyl]-2,2-diphenyl-butanenitrile
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)n4c5ccccc5n(c4=O)C(=O)CC
Canonical_SMILES	CCC(=O)n1c(=O)n(c2c1cccc2)C1CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N
InChI	1/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
InChI_3D	1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
AuxInfo	1/0/N:27,28,2,3,4,5,6,7,9,8,10,11,12,13,15,14,22,23,29,24,25,30,1,16,17,26,19,18,21,20,31,32,35,34,33,37,36/E:(3,4)(5,6,7,8)(11,12,13,14)(17,18)(20,21)(24,25)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;d8;s4;d5;s6;d7;s8;s9;d10s11;d12s13;d14;d15s18;;;;;s22;s23;s22s23;;s21s27;;s29;s1s16s17s29;t1;s18s20s21;s19s20s26;s24s25s30;d20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:8.3284,-6.173,0;9.4768,-2.4552,0;5.4849,-8.8292,0;8.4775,-2.4164,0;9.948,-3.3373,0;6.4842,-8.868,0;5.0138,-7.9471,0;;0,-1.0058,0;7.944,-3.2683,0;9.4144,-4.1892,0;7.0177,-8.0161,0;5.5473,-7.0952,0;.868,.5079,0;.868,-1.5037,0;8.4097,-4.1591,0;6.552,-7.1253,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;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;4.9592,1.6778,0;3.981,1.4699,0;6.6334,-5.1114,0;5.7858,-4.5806,0;7.4809,-5.6422,0;9.1759,-6.7038,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;2.3337,2.0052,0;9.7422,-2.0315,0;5.2195,-9.2529,0;8.2439,-1.9744,0;10.4477,-3.3545,0;6.7178,-9.31,0;4.5141,-7.9299,0;-.4337,.2487,0;-.4327,-1.2564,0;7.4444,-3.2489,0;9.65,-4.6302,0;7.5174,-8.0355,0;5.3117,-6.6541,0;.868,1.0079,0;.8677,-2.0037,0;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;5.0631,1.1887,0;4.8552,2.1669,0;5.4482,1.7817,0;4.0849,.9808,0;3.8771,1.959,0;6.368,-5.5352,0;6.8987,-4.6877,0;6.0512,-4.1569,0;5.5205,-5.0044,0;
Duplicates	DB01459_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p0.sdf