CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01459_p7 (1642)

Formula C₃₁H₃₃N₄O₂

MW 493.63

InChIKey FLKWNFFCSSJANB-ZEIYPFKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.54218

PSA 72.23

MR 151.479

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.03989

PM7_Total_Energy_ev -5581.47486

PM7_Electronic_Energy_ev -54658.82728

PM7_Dipole_Debye 6.4494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.396

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 512.45

PM7_COSMO_Volue_cubic_ang 619.13

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 11.396

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -7.5735

PM7_Electronigativity_ev 7.5735

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 7.502668705035971

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

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)n4c5ccccc5n(c4=O)C(=O)CC

Canonical_SMILES CCC(=O)n1c(=O)n(c2c1cccc2)[C@@H]1CC[N@H+](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/p+1/fC31H33N4O2/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:6.3927,-8.5717,0;9.6663,-6.4684,0;2.5067,-8.7711,0;8.9271,-5.7949,0;9.4583,-7.4466,0;3.2459,-9.4446,0;2.7147,-7.793,0;;0,-1.0058,0;7.9702,-6.1027,0;8.5014,-7.7543,0;4.2028,-9.1369,0;3.6716,-7.4852,0;.868,.5079,0;.868,-1.5037,0;7.7525,-7.0839,0;4.4205,-8.1556,0;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;5.7803,-6.6678,0;5.4741,-5.7158,0;6.0865,-7.6198,0;6.6989,-9.5237,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;2.3337,2.0052,0;10.1423,-6.3153,0;2.0307,-8.9242,0;9.0332,-5.3063,0;9.8294,-7.7817,0;3.1398,-9.9332,0;2.3436,-7.4578,0;-.4337,.2487,0;-.4327,-1.2564,0;7.6006,-5.7659,0;8.3974,-8.2434,0;4.5724,-9.4736,0;3.7756,-6.9961,0;.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;5.3043,-6.8209,0;6.2563,-6.5147,0;5.9501,-5.5627,0;4.9982,-5.8689,0;5.4334,-3.9798,0;

Duplicates DB01459_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p7.sdf

Formula	C₃₁H₃₃N₄O₂
MW	493.63
InChIKey	FLKWNFFCSSJANB-ZEIYPFKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.54218
PSA	72.23
MR	151.479
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.03989
PM7_Total_Energy_ev	-5581.47486
PM7_Electronic_Energy_ev	-54658.82728
PM7_Dipole_Debye	6.4494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.396
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	512.45
PM7_COSMO_Volue_cubic_ang	619.13
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	11.396
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-7.5735
PM7_Electronigativity_ev	7.5735
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	7.502668705035971
OPENEYE_Name	4-[4-(2-oxo-3-propanoyl-benzimidazol-1-yl)piperidin-1-ium-1-yl]-2,2-diphenyl-butanenitrile
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)n4c5ccccc5n(c4=O)C(=O)CC
Canonical_SMILES	CCC(=O)n1c(=O)n(c2c1cccc2)[C@@H]1CC[N@H+](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/p+1/fC31H33N4O2/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:6.3927,-8.5717,0;9.6663,-6.4684,0;2.5067,-8.7711,0;8.9271,-5.7949,0;9.4583,-7.4466,0;3.2459,-9.4446,0;2.7147,-7.793,0;;0,-1.0058,0;7.9702,-6.1027,0;8.5014,-7.7543,0;4.2028,-9.1369,0;3.6716,-7.4852,0;.868,.5079,0;.868,-1.5037,0;7.7525,-7.0839,0;4.4205,-8.1556,0;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;5.7803,-6.6678,0;5.4741,-5.7158,0;6.0865,-7.6198,0;6.6989,-9.5237,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;2.3337,2.0052,0;10.1423,-6.3153,0;2.0307,-8.9242,0;9.0332,-5.3063,0;9.8294,-7.7817,0;3.1398,-9.9332,0;2.3436,-7.4578,0;-.4337,.2487,0;-.4327,-1.2564,0;7.6006,-5.7659,0;8.3974,-8.2434,0;4.5724,-9.4736,0;3.7756,-6.9961,0;.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;5.3043,-6.8209,0;6.2563,-6.5147,0;5.9501,-5.5627,0;4.9982,-5.8689,0;5.4334,-3.9798,0;
Duplicates	DB01459_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01459_p7.sdf