CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16253_p7 (12953)

Formula C₂₆H₂₉N₆O

MW 441.55

InChIKey MCIDWGZGWVSZMK-SIGKRIQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.9822

PSA 78.18

MR 139.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.73588

PM7_Total_Energy_ev -4988.51451

PM7_Electronic_Energy_ev -45830.54363

PM7_Dipole_Debye 26.69329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.094

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 464.83

PM7_COSMO_Volue_cubic_ang 536.17

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 10.094

PM7_Energy_Gap_ev 6.433

PM7_Global_Hardness_ev 3.2165

PM7_Global_Softness_ev 0.310896937665164

PM7_Chemical_Potential_ev -6.8775

PM7_Electronigativity_ev 6.8775

PM7_Back_Donation_Energy_ev -0.804125

PM7_Electrophilicity_ev 7.352713547334059

OPENEYE_Name 2-[6-(1~{H}-indol-4-yl)-1~{H}-indazol-4-yl]-5-[(4-isopropylpiperazin-4-ium-1-yl)methyl]oxazole

SMILES c1cc(c2cc[nH]c2c1)c3cc(c4cn[nH]c4c3)c5ncc(o5)CN6CC[NH+](CC6)C(C)C

Canonical_SMILES CC([NH+]1CCN(CC1)Cc1cnc(o1)c1cc(cc2c1cn[nH]2)c1cccc2c1cc[nH]2)C

InChI 1/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)/p+1/fC26H29N6O/h30,32H/q+1

InChI_3D 1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)/p+1

AuxInfo 1/1/N:23,24,1,2,3,4,9,19,20,21,22,5,6,8,7,25,26,13,17,12,10,14,11,15,16,18,29,27,28,30,31,32,33/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s4;s7;s2d10;d5s6s12;s5d11;d3s10;d6s11;d8;s14;;;s19;s20;;;s17;s23s24;s8d18;d7;s9s15;s16s28;s19s20s25;s21s22s26;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;s32;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;-.0053,-1.9977,0;1.7396,-1.9986,0;1.0623,-4.4906,0;-2.4618,-3.8253,0;3.2858,.5023,0;1.736,-.0012,0;.8564,-3.5047,0;.868,-.4978,0;.8675,-1.4978,0;-.0059,-2.9984,0;1.736,1.0058,0;1.7303,-3.0042,0;-1.9641,-4.6927,0;-.8739,-3.4949,0;-2.2025,-7.3259,0;-3.7833,-6.6112,0;-2.6166,-8.2417,0;-4.1974,-7.5271,0;-2.868,-10.9932,0;-4.1023,-10.3029,0;-2.376,-5.6039,0;-3.14,-10.0309,0;-1.7877,-3.0847,0;2.0636,-4.5993,0;2.6938,1.3169,0;2.4762,-3.6807,0;-2.7879,-6.5151,0;-3.616,-8.3468,0;-.9839,-4.4933,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;-.4378,-1.7468,0;2.1735,-1.75,0;.7265,-4.861,0;-2.9588,-3.7711,0;3.7858,.5023,0;-1.8538,-6.9675,0;-1.7894,-7.6075,0;-4.2676,-6.4871,0;-3.7447,-6.1127,0;-2.1319,-8.3645,0;-2.6524,-8.7404,0;-4.5481,-7.8834,0;-4.6097,-7.2443,0;-2.3869,-10.8572,0;-3.3492,-11.1292,0;-2.732,-11.4743,0;-3.9663,-10.784,0;-4.2383,-9.8217,0;-4.5835,-10.4389,0;-2.8316,-5.398,0;-1.9204,-5.8099,0;-2.6589,-9.8949,0;2.8483,1.7924,0;2.9657,-3.5785,0;-4.0671,-8.5626,0;

Duplicates DB16253_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p7.sdf

Formula	C₂₆H₂₉N₆O
MW	441.55
InChIKey	MCIDWGZGWVSZMK-SIGKRIQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.9822
PSA	78.18
MR	139.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.73588
PM7_Total_Energy_ev	-4988.51451
PM7_Electronic_Energy_ev	-45830.54363
PM7_Dipole_Debye	26.69329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.094
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	464.83
PM7_COSMO_Volue_cubic_ang	536.17
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	10.094
PM7_Energy_Gap_ev	6.433
PM7_Global_Hardness_ev	3.2165
PM7_Global_Softness_ev	0.310896937665164
PM7_Chemical_Potential_ev	-6.8775
PM7_Electronigativity_ev	6.8775
PM7_Back_Donation_Energy_ev	-0.804125
PM7_Electrophilicity_ev	7.352713547334059
OPENEYE_Name	2-[6-(1~{H}-indol-4-yl)-1~{H}-indazol-4-yl]-5-[(4-isopropylpiperazin-4-ium-1-yl)methyl]oxazole
SMILES	c1cc(c2cc[nH]c2c1)c3cc(c4cn[nH]c4c3)c5ncc(o5)CN6CC[NH+](CC6)C(C)C
Canonical_SMILES	CC([NH+]1CCN(CC1)Cc1cnc(o1)c1cc(cc2c1cn[nH]2)c1cccc2c1cc[nH]2)C
InChI	1/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)/p+1/fC26H29N6O/h30,32H/q+1
InChI_3D	1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)/p+1
AuxInfo	1/1/N:23,24,1,2,3,4,9,19,20,21,22,5,6,8,7,25,26,13,17,12,10,14,11,15,16,18,29,27,28,30,31,32,33/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s4;s7;s2d10;d5s6s12;s5d11;d3s10;d6s11;d8;s14;;;s19;s20;;;s17;s23s24;s8d18;d7;s9s15;s16s28;s19s20s25;s21s22s26;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;s32;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;-.0053,-1.9977,0;1.7396,-1.9986,0;1.0623,-4.4906,0;-2.4618,-3.8253,0;3.2858,.5023,0;1.736,-.0012,0;.8564,-3.5047,0;.868,-.4978,0;.8675,-1.4978,0;-.0059,-2.9984,0;1.736,1.0058,0;1.7303,-3.0042,0;-1.9641,-4.6927,0;-.8739,-3.4949,0;-2.2025,-7.3259,0;-3.7833,-6.6112,0;-2.6166,-8.2417,0;-4.1974,-7.5271,0;-2.868,-10.9932,0;-4.1023,-10.3029,0;-2.376,-5.6039,0;-3.14,-10.0309,0;-1.7877,-3.0847,0;2.0636,-4.5993,0;2.6938,1.3169,0;2.4762,-3.6807,0;-2.7879,-6.5151,0;-3.616,-8.3468,0;-.9839,-4.4933,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;-.4378,-1.7468,0;2.1735,-1.75,0;.7265,-4.861,0;-2.9588,-3.7711,0;3.7858,.5023,0;-1.8538,-6.9675,0;-1.7894,-7.6075,0;-4.2676,-6.4871,0;-3.7447,-6.1127,0;-2.1319,-8.3645,0;-2.6524,-8.7404,0;-4.5481,-7.8834,0;-4.6097,-7.2443,0;-2.3869,-10.8572,0;-3.3492,-11.1292,0;-2.732,-11.4743,0;-3.9663,-10.784,0;-4.2383,-9.8217,0;-4.5835,-10.4389,0;-2.8316,-5.398,0;-1.9204,-5.8099,0;-2.6589,-9.8949,0;2.8483,1.7924,0;2.9657,-3.5785,0;-4.0671,-8.5626,0;
Duplicates	DB16253_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16253_p7.sdf