CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16043_p0 (12760)

Formula C₃₁H₃₀FN₅O₄

MW 555.61

InChIKey HYBAKUMPISVZQP-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.51

logP 4.82568

PSA 113.5

MR 152.978

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.06439

PM7_Total_Energy_ev -6787.93379

PM7_Electronic_Energy_ev -66795.10133

PM7_Dipole_Debye 9.37435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 520.43

PM7_COSMO_Volue_cubic_ang 663.68

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.453186988437053

OPENEYE_Name 2-[[4-[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-pyridyl]-1-piperidyl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

SMILES C(#N)c1ccc(c(c1)F)COc2cccc(n2)C3CCN(CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)O

Canonical_SMILES N#Cc1ccc(c(c1)F)COc1cccc(n1)[C@@H]1CCN(CC1)Cc1nc2c(n1C[C@@H]1CCO1)cc(cc2)C(=O)O

InChI 1/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/f/h38H

InChI_3D 1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1

AuxInfo 1/1/N:2,7,8,3,5,4,6,21,22,23,24,25,26,9,10,1,31,30,29,11,27,12,13,28,16,17,14,15,19,18,20,41,32,33,34,36,35,37,39,38,40/E:(8,9)(11,12)(38,39)/F:2,7,8,3,5,4,6,21,22,23,24,25,26,9,10,1,31,30,29,11,27,12,13,28,16,17,14,15,19,18,20,41,32,33,34,36,35,39,37,38,40/E:(8,9)(11,12)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d2;s2;;;s1s3d9;s4d10;s5;s6;s10d14;s9d13;s7;d8;;s12;;;;s21;s22;s23;s17s21s22;s23;s13;s19;s28;t1;s14d19;d17s18;s15s19s31;s24s25s30;d20;s26s28;s20;s18s29;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s39;/rC:4.375,-4.9669,0;10.3479,-.9155,0;5.4865,-3.6375,0;;6.4238,-3.289,0;.868,-.4979,0;9.5811,-.2735,0;10.181,-1.9015,0;6.0864,-5.2656,0;.868,1.5137,0;5.3139,-4.6225,0;0,1.0058,0;7.1964,-3.9321,0;1.736,-.0013,0;1.736,1.0058,0;7.0316,-4.9236,0;8.6379,-.6211,0;9.2378,-2.2491,0;3.2858,.5022,0;-.8675,1.5033,0;6.7988,-.3651,0;6.7986,1.3699,0;3.6209,4.1699,0;5.7936,-.3652,0;5.7934,1.3698,0;2.67,4.4789,0;7.2962,.5024,0;3.3119,3.2189,0;8.1337,-3.5836,0;4.2858,.5023,0;3.0028,2.2678,0;3.4362,-5.3113,0;2.6938,-.3126,0;8.4615,-1.6106,0;2.6938,1.3168,0;5.2858,.5023,0;-.8704,2.5033,0;2.3609,3.5279,0;-1.732,1.0008,0;9.071,-3.2351,0;7.8002,-5.5634,0;10.8171,-.7426,0;5.1022,-3.3176,0;-.4327,-.2506,0;6.5079,-2.7962,0;.8677,-.9979,0;9.6667,.2191,0;10.5658,-2.2208,0;6.0001,-5.7581,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;4.0964,4.0153,0;3.7754,4.6454,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;2.8245,4.9544,0;2.1944,4.6334,0;7.6795,.8235,0;3.7874,3.0644,0;8.308,-4.0522,0;7.9594,-3.1149,0;4.2858,1.0023,0;4.2858,.0023,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.1658,1.2495,0;

Duplicates DB16043_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p0.sdf

Formula	C₃₁H₃₀FN₅O₄
MW	555.61
InChIKey	HYBAKUMPISVZQP-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.51
logP	4.82568
PSA	113.5
MR	152.978
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.06439
PM7_Total_Energy_ev	-6787.93379
PM7_Electronic_Energy_ev	-66795.10133
PM7_Dipole_Debye	9.37435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	520.43
PM7_COSMO_Volue_cubic_ang	663.68
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.453186988437053
OPENEYE_Name	2-[[4-[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-pyridyl]-1-piperidyl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILES	C(#N)c1ccc(c(c1)F)COc2cccc(n2)C3CCN(CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)O
Canonical_SMILES	N#Cc1ccc(c(c1)F)COc1cccc(n1)[C@@H]1CCN(CC1)Cc1nc2c(n1C[C@@H]1CCO1)cc(cc2)C(=O)O
InChI	1/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/f/h38H
InChI_3D	1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1
AuxInfo	1/1/N:2,7,8,3,5,4,6,21,22,23,24,25,26,9,10,1,31,30,29,11,27,12,13,28,16,17,14,15,19,18,20,41,32,33,34,36,35,37,39,38,40/E:(8,9)(11,12)(38,39)/F:2,7,8,3,5,4,6,21,22,23,24,25,26,9,10,1,31,30,29,11,27,12,13,28,16,17,14,15,19,18,20,41,32,33,34,36,35,39,37,38,40/E:(8,9)(11,12)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d2;s2;;;s1s3d9;s4d10;s5;s6;s10d14;s9d13;s7;d8;;s12;;;;s21;s22;s23;s17s21s22;s23;s13;s19;s28;t1;s14d19;d17s18;s15s19s31;s24s25s30;d20;s26s28;s20;s18s29;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s39;/rC:4.375,-4.9669,0;10.3479,-.9155,0;5.4865,-3.6375,0;;6.4238,-3.289,0;.868,-.4979,0;9.5811,-.2735,0;10.181,-1.9015,0;6.0864,-5.2656,0;.868,1.5137,0;5.3139,-4.6225,0;0,1.0058,0;7.1964,-3.9321,0;1.736,-.0013,0;1.736,1.0058,0;7.0316,-4.9236,0;8.6379,-.6211,0;9.2378,-2.2491,0;3.2858,.5022,0;-.8675,1.5033,0;6.7988,-.3651,0;6.7986,1.3699,0;3.6209,4.1699,0;5.7936,-.3652,0;5.7934,1.3698,0;2.67,4.4789,0;7.2962,.5024,0;3.3119,3.2189,0;8.1337,-3.5836,0;4.2858,.5023,0;3.0028,2.2678,0;3.4362,-5.3113,0;2.6938,-.3126,0;8.4615,-1.6106,0;2.6938,1.3168,0;5.2858,.5023,0;-.8704,2.5033,0;2.3609,3.5279,0;-1.732,1.0008,0;9.071,-3.2351,0;7.8002,-5.5634,0;10.8171,-.7426,0;5.1022,-3.3176,0;-.4327,-.2506,0;6.5079,-2.7962,0;.8677,-.9979,0;9.6667,.2191,0;10.5658,-2.2208,0;6.0001,-5.7581,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;4.0964,4.0153,0;3.7754,4.6454,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;2.8245,4.9544,0;2.1944,4.6334,0;7.6795,.8235,0;3.7874,3.0644,0;8.308,-4.0522,0;7.9594,-3.1149,0;4.2858,1.0023,0;4.2858,.0023,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.1658,1.2495,0;
Duplicates	DB16043_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16043_p0.sdf