CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06684_p7 (6002)

Formula C₂₆H₂₈N₅O₂

MW 442.54

InChIKey SGEGOXDYSFKCPT-AIEIVCCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.94698

PSA 103.49

MR 137.011

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.19647

PM7_Total_Energy_ev -5084.75388

PM7_Electronic_Energy_ev -42408.56914

PM7_Dipole_Debye 8.11814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.818

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 483.2

PM7_COSMO_Volue_cubic_ang 541.26

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 10.818

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -7.362

PM7_Electronigativity_ev 7.362

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 7.841296875

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

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N

Canonical_SMILES N#Cc1ccc2c(c1)c(CCCC[NH+]1CCN(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)/p+1/fC26H28N5O2/h30H,28H2/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;6.9944,-8.3768,0;7.8459,-8.912,0;.868,-.4978,0;7.9095,-6.9014,0;9.7285,-7.1442,0;3.2858,.5023,0;;1.736,-.0012,0;8.7613,-7.4251,0;2.6938,-.3125,0;1.736,1.0058,0;7.0262,-7.3715,0;8.7295,-8.4316,0;10.2945,-7.9773,0;11.294,-8.009,0;6.2129,-5.8438,0;5.2964,-7.3168,0;5.3595,-5.3128,0;4.443,-6.7857,0;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;6.1771,-6.8432,0;4.4704,-5.7812,0;11.7663,-8.8904,0;11.8211,-7.1592,0;9.677,-8.7728,0;-.4337,1.2545,0;.868,2.0138,0;6.553,-8.6117,0;7.8301,-9.4117,0;.8677,-.9978,0;7.925,-6.4016,0;9.8979,-6.6738,0;3.7858,.5023,0;6.702,-5.9478,0;6.3998,-5.3801,0;4.9628,-7.6893,0;5.6057,-7.7096,0;5.6941,-4.9413,0;5.0525,-4.9182,0;3.9533,-6.6846,0;4.2575,-7.25,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;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;11.5027,-9.3153,0;12.2661,-8.9062,0;3.9755,-5.8526,0;

Duplicates DB06684_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p7.sdf

Formula	C₂₆H₂₈N₅O₂
MW	442.54
InChIKey	SGEGOXDYSFKCPT-AIEIVCCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.94698
PSA	103.49
MR	137.011
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.19647
PM7_Total_Energy_ev	-5084.75388
PM7_Electronic_Energy_ev	-42408.56914
PM7_Dipole_Debye	8.11814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.818
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	483.2
PM7_COSMO_Volue_cubic_ang	541.26
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	10.818
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-7.362
PM7_Electronigativity_ev	7.362
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	7.841296875
OPENEYE_Name	5-[4-[4-(5-cyano-1~{H}-indol-3-yl)butyl]piperazin-4-ium-1-yl]benzofuran-2-carboxamide
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N
Canonical_SMILES	N#Cc1ccc2c(c1)c(CCCC[NH+]1CCN(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)/p+1/fC26H28N5O2/h30H,28H2/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;6.9944,-8.3768,0;7.8459,-8.912,0;.868,-.4978,0;7.9095,-6.9014,0;9.7285,-7.1442,0;3.2858,.5023,0;;1.736,-.0012,0;8.7613,-7.4251,0;2.6938,-.3125,0;1.736,1.0058,0;7.0262,-7.3715,0;8.7295,-8.4316,0;10.2945,-7.9773,0;11.294,-8.009,0;6.2129,-5.8438,0;5.2964,-7.3168,0;5.3595,-5.3128,0;4.443,-6.7857,0;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;6.1771,-6.8432,0;4.4704,-5.7812,0;11.7663,-8.8904,0;11.8211,-7.1592,0;9.677,-8.7728,0;-.4337,1.2545,0;.868,2.0138,0;6.553,-8.6117,0;7.8301,-9.4117,0;.8677,-.9978,0;7.925,-6.4016,0;9.8979,-6.6738,0;3.7858,.5023,0;6.702,-5.9478,0;6.3998,-5.3801,0;4.9628,-7.6893,0;5.6057,-7.7096,0;5.6941,-4.9413,0;5.0525,-4.9182,0;3.9533,-6.6846,0;4.2575,-7.25,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;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;11.5027,-9.3153,0;12.2661,-8.9062,0;3.9755,-5.8526,0;
Duplicates	DB06684_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06684_p7.sdf