CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17193 (13392)

Formula C₂₆H₄₄N₄O₆

MW 508.66

InChIKey HNJWVTLAOZFLEK-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 22

Unbranched_Chain 17

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.33

logP 4.2772

PSA 149.79

MR 137.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.41005

PM7_Total_Energy_ev -6304.38363

PM7_Electronic_Energy_ev -67469.09353

PM7_Dipole_Debye 7.90122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 477.98

PM7_COSMO_Volue_cubic_ang 686.33

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.5825074705039146

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (~{E})-octadec-9-enoate

SMILES c1nc(nn1C2C(C(C(O2)COC(=O)CCCCCCCC=CCCCCCCCC)O)O)C(=O)N

Canonical_SMILES CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N

InChI 1/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(31)35-18-20-22(32)23(33)26(36-20)30-19-28-25(29-30)24(27)34/h9-10,19-20,22-23,26,32-33H,2-8,11-18H2,1H3,(H2,27,34)/f/h27H2

InChI_3D 1S/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(31)35-18-20-22(32)23(33)26(36-20)30-19-28-25(29-30)24(27)34/h9-10,19-20,22-23,26,32-33H,2-8,11-18H2,1H3,(H2,27,34)/b10-9+/t20-,22-,23-,26-/m1/s1

AuxInfo 1/1/N:11,16,20,24,26,22,18,13,4,3,12,17,21,25,23,19,14,15,1,9,6,7,8,5,2,10,30,27,28,29,32,34,35,31,36,33/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s2;;;s7;s7;s8;;s3;s4;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21s23;s22s24;d1s2;d2;s1s10s28;s5;d5;d6;s9s10;s7;s8;s6s15;s1;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;s34;s35;/rC:;1.308,-.9518,0;-8.7623,-2.4582,0;-7.7623,-2.4591,0;1.8948,-1.7615,0;-3.1959,1.9025,0;.1436,3.0714,0;1.0112,2.5711,0;-.5974,2.4,0;.8058,1.5908,0;-3.769,-9.3911,0;-9.2615,-1.5916,0;-7.2631,-3.3256,0;-4.0625,1.4034,0;-1.4639,1.9009,0;-4.2681,-8.5246,0;-8.395,-1.0925,0;-6.764,-4.1921,0;-4.929,.9042,0;-4.7673,-7.6581,0;-7.5285,-.5933,0;-6.2648,-5.0586,0;-5.7955,.405,0;-5.2665,-6.7916,0;-6.662,-.0941,0;-5.7656,-5.9251,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8895,-1.6582,0;1.487,-2.6746,0;-3.195,2.9025,0;-.1932,1.4849,0;1.1704,4.4886,0;2.6767,2.0337,0;-2.3304,1.4017,0;-.4756,.1543,0;-9.0127,-2.8909,0;-7.5119,-2.0263,0;-.2287,3.4052,0;1.214,3.0281,0;-.8917,2.8042,0;1.3031,1.5396,0;-4.2022,-9.6407,0;-3.3357,-9.1416,0;-3.5194,-9.8244,0;-9.5111,-1.1584,0;-9.6947,-1.8412,0;-7.6964,-3.5752,0;-6.8299,-3.076,0;-4.312,1.8366,0;-3.8129,.9701,0;-1.7135,2.3341,0;-1.2143,1.4676,0;-3.8349,-8.2751,0;-4.7014,-8.7742,0;-8.1454,-1.5257,0;-8.6446,-.6592,0;-7.1972,-4.4417,0;-6.3307,-3.9425,0;-5.1785,1.3375,0;-4.6794,.4709,0;-4.334,-7.4086,0;-5.2005,-7.9077,0;-7.2789,-1.0266,0;-7.7781,-.1601,0;-6.6981,-5.3082,0;-5.8316,-4.809,0;-6.045,.8383,0;-5.5459,-.0282,0;-4.8332,-6.542,0;-5.6997,-7.0412,0;-6.4124,-.5274,0;-6.9116,.3391,0;-6.1989,-6.1747,0;-5.3324,-5.6755,0;3.0934,-1.2017,0;3.1829,-2.0631,0;.9664,4.9451,0;3.0475,2.3691,0;

Duplicates DB17193

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17193.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17193.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17193.sdf

Formula	C₂₆H₄₄N₄O₆
MW	508.66
InChIKey	HNJWVTLAOZFLEK-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	22
Unbranched_Chain	17
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.33
logP	4.2772
PSA	149.79
MR	137.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.41005
PM7_Total_Energy_ev	-6304.38363
PM7_Electronic_Energy_ev	-67469.09353
PM7_Dipole_Debye	7.90122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	477.98
PM7_COSMO_Volue_cubic_ang	686.33
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.5825074705039146
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (~{E})-octadec-9-enoate
SMILES	c1nc(nn1C2C(C(C(O2)COC(=O)CCCCCCCC=CCCCCCCCC)O)O)C(=O)N
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N
InChI	1/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(31)35-18-20-22(32)23(33)26(36-20)30-19-28-25(29-30)24(27)34/h9-10,19-20,22-23,26,32-33H,2-8,11-18H2,1H3,(H2,27,34)/f/h27H2
InChI_3D	1S/C26H44N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(31)35-18-20-22(32)23(33)26(36-20)30-19-28-25(29-30)24(27)34/h9-10,19-20,22-23,26,32-33H,2-8,11-18H2,1H3,(H2,27,34)/b10-9+/t20-,22-,23-,26-/m1/s1
AuxInfo	1/1/N:11,16,20,24,26,22,18,13,4,3,12,17,21,25,23,19,14,15,1,9,6,7,8,5,2,10,30,27,28,29,32,34,35,31,36,33/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s2;;;s7;s7;s8;;s3;s4;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21s23;s22s24;d1s2;d2;s1s10s28;s5;d5;d6;s9s10;s7;s8;s6s15;s1;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;s34;s35;/rC:;1.308,-.9518,0;-8.7623,-2.4582,0;-7.7623,-2.4591,0;1.8948,-1.7615,0;-3.1959,1.9025,0;.1436,3.0714,0;1.0112,2.5711,0;-.5974,2.4,0;.8058,1.5908,0;-3.769,-9.3911,0;-9.2615,-1.5916,0;-7.2631,-3.3256,0;-4.0625,1.4034,0;-1.4639,1.9009,0;-4.2681,-8.5246,0;-8.395,-1.0925,0;-6.764,-4.1921,0;-4.929,.9042,0;-4.7673,-7.6581,0;-7.5285,-.5933,0;-6.2648,-5.0586,0;-5.7955,.405,0;-5.2665,-6.7916,0;-6.662,-.0941,0;-5.7656,-5.9251,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8895,-1.6582,0;1.487,-2.6746,0;-3.195,2.9025,0;-.1932,1.4849,0;1.1704,4.4886,0;2.6767,2.0337,0;-2.3304,1.4017,0;-.4756,.1543,0;-9.0127,-2.8909,0;-7.5119,-2.0263,0;-.2287,3.4052,0;1.214,3.0281,0;-.8917,2.8042,0;1.3031,1.5396,0;-4.2022,-9.6407,0;-3.3357,-9.1416,0;-3.5194,-9.8244,0;-9.5111,-1.1584,0;-9.6947,-1.8412,0;-7.6964,-3.5752,0;-6.8299,-3.076,0;-4.312,1.8366,0;-3.8129,.9701,0;-1.7135,2.3341,0;-1.2143,1.4676,0;-3.8349,-8.2751,0;-4.7014,-8.7742,0;-8.1454,-1.5257,0;-8.6446,-.6592,0;-7.1972,-4.4417,0;-6.3307,-3.9425,0;-5.1785,1.3375,0;-4.6794,.4709,0;-4.334,-7.4086,0;-5.2005,-7.9077,0;-7.2789,-1.0266,0;-7.7781,-.1601,0;-6.6981,-5.3082,0;-5.8316,-4.809,0;-6.045,.8383,0;-5.5459,-.0282,0;-4.8332,-6.542,0;-5.6997,-7.0412,0;-6.4124,-.5274,0;-6.9116,.3391,0;-6.1989,-6.1747,0;-5.3324,-5.6755,0;3.0934,-1.2017,0;3.1829,-2.0631,0;.9664,4.9451,0;3.0475,2.3691,0;
Duplicates	DB17193
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17193.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17193.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17193.sdf