CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15224_p7 (12322)

Formula C₂₆H₃₁N₉O₃

MW 517.59

InChIKey NIPZLALJRAHABJ-KHDYACGGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.19

logP 1.40198

PSA 194.01

MR 144.142

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 407.01188

PM7_Total_Energy_ev -6154.90179

PM7_Electronic_Energy_ev -61682.96653

PM7_Dipole_Debye 37.42649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.455

PM7_LUMO_Energy_ev -6.063

PM7_COSMO_Area_square_ang 496.12

PM7_COSMO_Volue_cubic_ang 629.88

PM7_Electron_Affinity_ev 6.063

PM7_Ionization_Energy_ev 12.455

PM7_Energy_Gap_ev 6.392

PM7_Global_Hardness_ev 3.196

PM7_Global_Softness_ev 0.31289111389236546

PM7_Chemical_Potential_ev -9.259

PM7_Electronigativity_ev 9.259

PM7_Back_Donation_Energy_ev -0.799

PM7_Electrophilicity_ev 13.411933823529411

OPENEYE_Name [(5~{S})-5-azaniumyl-6-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]anilino]-6-oxo-hexyl]ammonium

SMILES C(#N)CCNc1c(non1)c2nc3ccccc3n2CC(=O)c4ccc(cc4)NC(=O)C(CCCC[NH3+])[NH3+]

Canonical_SMILES N#CCCNc1nonc1c1nc2c(n1CC(=O)c1ccc(cc1)NC(=O)[C@H](CCCC[NH3+])[NH3+])cccc2

InChI 1/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/p+2/fC26H31N9O3/h27,29-31H/q+2

InChI_3D 1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/p+2/t19-/m0/s1

AuxInfo 1/1/N:2,3,21,22,19,23,6,7,4,5,8,9,25,1,24,20,10,13,26,11,12,17,14,15,16,18,32,27,33,35,34,28,29,30,31,36,37,38/E:(9,10)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s14;s10;;s1;s17;;s21;s21;s19;s22;s18s23;t1;s11d16;d14;d15;s12s16s20;s25;s26;s13s18;s15s24;d17;d18;s29s30;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s32;s33;s33;s34;s35;s32;s33;/rC:6.5745,-3.4874,0;;0,1.0058,0;5.33,4.5346,0;5.6906,2.8375,0;.868,-.4979,0;.868,1.5137,0;6.3132,4.7436,0;6.6739,3.0465,0;5.0237,3.5827,0;1.736,-.0013,0;1.736,1.0058,0;6.9902,4.0006,0;4.2858,.5023,0;4.8756,-.3072,0;3.2858,.5022,0;3.3119,3.2189,0;8.2774,5.1595,0;5.9052,-2.7443,0;3.0029,2.2678,0;9.6713,3.4111,0;9.8791,2.4329,0;9.4634,4.3892,0;5.236,-2.0013,0;10.087,1.4548,0;9.2555,5.3674,0;7.2437,-4.2304,0;2.6938,-.3126,0;4.8746,1.3105,0;5.8284,.0013,0;2.6938,1.3168,0;10.2949,.4766,0;9.0476,6.3455,0;7.9683,4.2085,0;4.5667,-1.2583,0;2.6428,3.9621,0;7.6083,5.9027,0;5.8275,1.0059,0;-.4327,-.2506,0;-.4337,1.2545,0;4.9949,4.9057,0;5.5354,2.3622,0;.8677,-.9979,0;.868,2.0137,0;6.4663,5.2196,0;7.0073,2.6739,0;5.5337,-3.079,0;6.2767,-2.4097,0;3.4784,2.1133,0;2.5273,2.4224,0;10.1603,3.515,0;9.1822,3.3071,0;9.3901,2.329,0;10.3682,2.5369,0;9.9525,4.4932,0;8.9743,4.2853,0;4.8644,-2.3359,0;5.6075,-1.6667,0;9.5979,1.3508,0;10.5761,1.5587,0;9.7446,5.4713,0;9.8058,.3727,0;10.784,.5806,0;9.5367,6.4495,0;8.5586,6.2416,0;8.3029,3.8369,0;4.0777,-1.3623,0;10.3988,-.0125,0;8.9437,6.8346,0;

Duplicates DB15224_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p7.sdf

Formula	C₂₆H₃₁N₉O₃
MW	517.59
InChIKey	NIPZLALJRAHABJ-KHDYACGGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.19
logP	1.40198
PSA	194.01
MR	144.142
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	407.01188
PM7_Total_Energy_ev	-6154.90179
PM7_Electronic_Energy_ev	-61682.96653
PM7_Dipole_Debye	37.42649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.455
PM7_LUMO_Energy_ev	-6.063
PM7_COSMO_Area_square_ang	496.12
PM7_COSMO_Volue_cubic_ang	629.88
PM7_Electron_Affinity_ev	6.063
PM7_Ionization_Energy_ev	12.455
PM7_Energy_Gap_ev	6.392
PM7_Global_Hardness_ev	3.196
PM7_Global_Softness_ev	0.31289111389236546
PM7_Chemical_Potential_ev	-9.259
PM7_Electronigativity_ev	9.259
PM7_Back_Donation_Energy_ev	-0.799
PM7_Electrophilicity_ev	13.411933823529411
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]anilino]-6-oxo-hexyl]ammonium
SMILES	C(#N)CCNc1c(non1)c2nc3ccccc3n2CC(=O)c4ccc(cc4)NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES	N#CCCNc1nonc1c1nc2c(n1CC(=O)c1ccc(cc1)NC(=O)[C@H](CCCC[NH3+])[NH3+])cccc2
InChI	1/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/p+2/fC26H31N9O3/h27,29-31H/q+2
InChI_3D	1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/p+2/t19-/m0/s1
AuxInfo	1/1/N:2,3,21,22,19,23,6,7,4,5,8,9,25,1,24,20,10,13,26,11,12,17,14,15,16,18,32,27,33,35,34,28,29,30,31,36,37,38/E:(9,10)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s14;s10;;s1;s17;;s21;s21;s19;s22;s18s23;t1;s11d16;d14;d15;s12s16s20;s25;s26;s13s18;s15s24;d17;d18;s29s30;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s32;s33;s33;s34;s35;s32;s33;/rC:6.5745,-3.4874,0;;0,1.0058,0;5.33,4.5346,0;5.6906,2.8375,0;.868,-.4979,0;.868,1.5137,0;6.3132,4.7436,0;6.6739,3.0465,0;5.0237,3.5827,0;1.736,-.0013,0;1.736,1.0058,0;6.9902,4.0006,0;4.2858,.5023,0;4.8756,-.3072,0;3.2858,.5022,0;3.3119,3.2189,0;8.2774,5.1595,0;5.9052,-2.7443,0;3.0029,2.2678,0;9.6713,3.4111,0;9.8791,2.4329,0;9.4634,4.3892,0;5.236,-2.0013,0;10.087,1.4548,0;9.2555,5.3674,0;7.2437,-4.2304,0;2.6938,-.3126,0;4.8746,1.3105,0;5.8284,.0013,0;2.6938,1.3168,0;10.2949,.4766,0;9.0476,6.3455,0;7.9683,4.2085,0;4.5667,-1.2583,0;2.6428,3.9621,0;7.6083,5.9027,0;5.8275,1.0059,0;-.4327,-.2506,0;-.4337,1.2545,0;4.9949,4.9057,0;5.5354,2.3622,0;.8677,-.9979,0;.868,2.0137,0;6.4663,5.2196,0;7.0073,2.6739,0;5.5337,-3.079,0;6.2767,-2.4097,0;3.4784,2.1133,0;2.5273,2.4224,0;10.1603,3.515,0;9.1822,3.3071,0;9.3901,2.329,0;10.3682,2.5369,0;9.9525,4.4932,0;8.9743,4.2853,0;4.8644,-2.3359,0;5.6075,-1.6667,0;9.5979,1.3508,0;10.5761,1.5587,0;9.7446,5.4713,0;9.8058,.3727,0;10.784,.5806,0;9.5367,6.4495,0;8.5586,6.2416,0;8.3029,3.8369,0;4.0777,-1.3623,0;10.3988,-.0125,0;8.9437,6.8346,0;
Duplicates	DB15224_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15224_p7.sdf