CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06684_p0 (6001)

Formula C₂₆H₂₇N₅O₂

MW 441.53

InChIKey SGEGOXDYSFKCPT-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.73278

PSA 102.29

MR 136.049

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.94458

PM7_Total_Energy_ev -5077.6056

PM7_Electronic_Energy_ev -41881.0033

PM7_Dipole_Debye 6.14877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 481.59

PM7_COSMO_Volue_cubic_ang 535.83

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 2.804953655884751

OPENEYE_Name 5-[4-[4-(5-cyano-1~{H}-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N

Canonical_SMILES N#Cc1ccc2c(c1)c(CCCCN1CCN(CC1)c1ccc3c(c1)cc(o3)C(=O)N)c[nH]2

InChI 1/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/f/h28H2

InChI_3D 1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)

AuxInfo 1/1/N:24,25,23,2,4,3,5,26,21,22,19,20,6,7,8,1,9,10,13,12,15,11,14,16,17,18,27,31,28,30,29,32,33/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;s1s2d6;s6;s7s8;d9s11;s3d11;s4d7;s5d12;d8;s17;;;s19;s20;s13;s23;s24;s25;t1;s9s14;s15s19s20;s21s22s26;s18;d18;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s31;s31;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;4.4967,-8.6792,0;4.8032,-9.6371,0;.868,-.4978,0;6.1472,-8.1403,0;7.3819,-9.498,0;3.2858,.5023,0;;1.736,-.0012,0;6.4612,-9.0897,0;2.6938,-.3125,0;1.736,1.0058,0;5.1687,-7.9308,0;5.7885,-9.839,0;7.278,-10.4997,0;8.0221,-11.1679,0;5.531,-6.2384,0;3.881,-6.7744,0;5.2204,-5.2825,0;3.5705,-5.8185,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.8597,-6.9797,0;4.2387,-5.0679,0;7.8155,-12.1463,0;8.9727,-10.8576,0;6.2933,-10.7104,0;-.4337,1.2545,0;.868,2.0138,0;4.0078,-8.5745,0;4.4692,-10.0091,0;.8677,-.9978,0;6.481,-7.7681,0;7.8145,-9.2473,0;3.7858,.5023,0;5.838,-6.633,0;5.9727,-6.0041,0;3.386,-6.8445,0;3.8645,-7.2742,0;5.7157,-5.2139,0;5.2398,-4.7829,0;3.2612,-5.4257,0;3.1295,-6.0541,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;7.3401,-12.3014,0;8.1875,-12.4804,0;

Duplicates DB06684_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p0.sdf

Formula	C₂₆H₂₇N₅O₂
MW	441.53
InChIKey	SGEGOXDYSFKCPT-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.73278
PSA	102.29
MR	136.049
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.94458
PM7_Total_Energy_ev	-5077.6056
PM7_Electronic_Energy_ev	-41881.0033
PM7_Dipole_Debye	6.14877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	481.59
PM7_COSMO_Volue_cubic_ang	535.83
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	2.804953655884751
OPENEYE_Name	5-[4-[4-(5-cyano-1~{H}-indol-3-yl)butyl]piperazin-1-yl]benzofuran-2-carboxamide
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N
Canonical_SMILES	N#Cc1ccc2c(c1)c(CCCCN1CCN(CC1)c1ccc3c(c1)cc(o3)C(=O)N)c[nH]2
InChI	1/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/f/h28H2
InChI_3D	1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
AuxInfo	1/1/N:24,25,23,2,4,3,5,26,21,22,19,20,6,7,8,1,9,10,13,12,15,11,14,16,17,18,27,31,28,30,29,32,33/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;;s1s2d6;s6;s7s8;d9s11;s3d11;s4d7;s5d12;d8;s17;;;s19;s20;s13;s23;s24;s25;t1;s9s14;s15s19s20;s21s22s26;s18;d18;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s31;s31;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;4.4967,-8.6792,0;4.8032,-9.6371,0;.868,-.4978,0;6.1472,-8.1403,0;7.3819,-9.498,0;3.2858,.5023,0;;1.736,-.0012,0;6.4612,-9.0897,0;2.6938,-.3125,0;1.736,1.0058,0;5.1687,-7.9308,0;5.7885,-9.839,0;7.278,-10.4997,0;8.0221,-11.1679,0;5.531,-6.2384,0;3.881,-6.7744,0;5.2204,-5.2825,0;3.5705,-5.8185,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.8597,-6.9797,0;4.2387,-5.0679,0;7.8155,-12.1463,0;8.9727,-10.8576,0;6.2933,-10.7104,0;-.4337,1.2545,0;.868,2.0138,0;4.0078,-8.5745,0;4.4692,-10.0091,0;.8677,-.9978,0;6.481,-7.7681,0;7.8145,-9.2473,0;3.7858,.5023,0;5.838,-6.633,0;5.9727,-6.0041,0;3.386,-6.8445,0;3.8645,-7.2742,0;5.7157,-5.2139,0;5.2398,-4.7829,0;3.2612,-5.4257,0;3.1295,-6.0541,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;7.3401,-12.3014,0;8.1875,-12.4804,0;
Duplicates	DB06684_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p0.sdf