CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02323 (2590)

Formula C₃₇H₅₁N₅O₇

MW 677.84

InChIKey CKSDYJASHNGOOS-NDHNDBLBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 10

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.21

logP 5.1218

PSA 186.07

MR 184.973

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.87349

PM7_Total_Energy_ev -8232.18203

PM7_Electronic_Energy_ev -94841.64261

PM7_Dipole_Debye 3.73755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 621.36

PM7_COSMO_Volue_cubic_ang 842.69

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.5750016615238547

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8~{R},9~{S},13~{S},14~{S},16~{S},17~{S})-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)CCCCCCCCC(=O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)C)O

Canonical_SMILES O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCCCCC[C@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/f/h38H2

InChI_3D 1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1

AuxInfo 1/1/N:28,37,36,35,34,33,32,30,29,13,2,14,1,15,16,3,17,31,4,5,7,21,9,6,18,19,20,25,12,8,23,24,22,11,10,26,27,42,39,38,40,41,45,43,47,48,46,49,44/F:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;;s2d3;d8;s8;;s7;s13;;s15;;s6s15;s14s18;s17s19;s17;s21;;s23;s23;s24;s16s20s22;s27;s12;s21;s25;s29;s30;s32;s33;s34;s35s36;d4s10;s4d11;d5s8;s5s10s26;s11;d12;s25s26;s9;s22;s23;s24;s12s31;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;s42;s45;s46;s47;s48;/rC:-17.1006,-3.0055,0;-17.9832,-3.4875,0;-17.1601,-5.0158,0;-.868,-1.5137,0;2.4178,-1.0115,0;-16.2481,-3.5389,0;-16.2766,-4.5441,0;.868,-.5079,0;-18.0129,-4.4927,0;.868,-1.515,0;;-2.3065,-4.1618,0;-15.4251,-5.0684,0;-14.5396,-4.5932,0;-15.3428,-2.051,0;-14.4507,-1.5731,0;-11.8795,-3.1675,0;-15.3681,-3.058,0;-14.5087,-3.5889,0;-13.6225,-3.1136,0;-11.8483,-2.1579,0;-12.7069,-1.6206,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-13.5913,-2.1041,0;-12.7391,-2.6274,0;-3.2851,-3.9563,0;-10.1357,-2.5176,0;-.6605,-3.6225,0;-4.2638,-3.7507,0;-9.157,-2.7231,0;-5.2424,-3.5452,0;-8.1784,-2.9286,0;-6.2211,-3.3397,0;-7.1997,-3.1342,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.9951,-5.1121,0;1.1523,-2.9869,0;-18.8927,-4.9681,0;-11.5404,-.3161,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-17.0858,-2.5057,0;-18.4094,-3.2261,0;-17.1751,-5.5156,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-15.1155,-5.461,0;-15.7576,-5.4419,0;-14.0447,-4.5216,0;-14.3832,-5.0681,0;-15.8374,-2.1244,0;-15.4998,-1.5763,0;-14.76,-1.1803,0;-14.1177,-1.2001,0;-11.3798,-3.183,0;-11.895,-3.6673,0;-15.3814,-3.5579,0;-14.4935,-3.0891,0;-13.5082,-3.6004,0;-11.6614,-1.6942,0;-13.0177,-1.2289,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-12.4775,-2.2013,0;-13.0008,-3.0535,0;-12.313,-2.889,0;-3.3879,-4.4456,0;-3.1824,-3.4669,0;-10.0329,-2.0283,0;-10.2384,-3.0069,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-4.3665,-4.2401,0;-4.161,-3.2614,0;-9.0543,-2.2338,0;-9.2598,-3.2124,0;-5.3452,-4.0345,0;-5.1397,-3.0559,0;-8.0756,-2.4393,0;-8.2811,-3.418,0;-6.3238,-3.829,0;-6.1183,-2.8504,0;-7.097,-2.6448,0;-7.3025,-3.6235,0;-.433,1.25,0;.433,1.25,0;-18.9068,-5.4679,0;-11.6965,.1589,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB02323

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02323.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02323.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02323.sdf

Formula	C₃₇H₅₁N₅O₇
MW	677.84
InChIKey	CKSDYJASHNGOOS-NDHNDBLBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	10
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.21
logP	5.1218
PSA	186.07
MR	184.973
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.87349
PM7_Total_Energy_ev	-8232.18203
PM7_Electronic_Energy_ev	-94841.64261
PM7_Dipole_Debye	3.73755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	621.36
PM7_COSMO_Volue_cubic_ang	842.69
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.5750016615238547
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8~{R},9~{S},13~{S},14~{S},16~{S},17~{S})-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)CCCCCCCCC(=O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)C)O
Canonical_SMILES	O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCCCCC[C@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/f/h38H2
InChI_3D	1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1
AuxInfo	1/1/N:28,37,36,35,34,33,32,30,29,13,2,14,1,15,16,3,17,31,4,5,7,21,9,6,18,19,20,25,12,8,23,24,22,11,10,26,27,42,39,38,40,41,45,43,47,48,46,49,44/F:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;;s2d3;d8;s8;;s7;s13;;s15;;s6s15;s14s18;s17s19;s17;s21;;s23;s23;s24;s16s20s22;s27;s12;s21;s25;s29;s30;s32;s33;s34;s35s36;d4s10;s4d11;d5s8;s5s10s26;s11;d12;s25s26;s9;s22;s23;s24;s12s31;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;s42;s45;s46;s47;s48;/rC:-17.1006,-3.0055,0;-17.9832,-3.4875,0;-17.1601,-5.0158,0;-.868,-1.5137,0;2.4178,-1.0115,0;-16.2481,-3.5389,0;-16.2766,-4.5441,0;.868,-.5079,0;-18.0129,-4.4927,0;.868,-1.515,0;;-2.3065,-4.1618,0;-15.4251,-5.0684,0;-14.5396,-4.5932,0;-15.3428,-2.051,0;-14.4507,-1.5731,0;-11.8795,-3.1675,0;-15.3681,-3.058,0;-14.5087,-3.5889,0;-13.6225,-3.1136,0;-11.8483,-2.1579,0;-12.7069,-1.6206,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-13.5913,-2.1041,0;-12.7391,-2.6274,0;-3.2851,-3.9563,0;-10.1357,-2.5176,0;-.6605,-3.6225,0;-4.2638,-3.7507,0;-9.157,-2.7231,0;-5.2424,-3.5452,0;-8.1784,-2.9286,0;-6.2211,-3.3397,0;-7.1997,-3.1342,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.9951,-5.1121,0;1.1523,-2.9869,0;-18.8927,-4.9681,0;-11.5404,-.3161,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-17.0858,-2.5057,0;-18.4094,-3.2261,0;-17.1751,-5.5156,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-15.1155,-5.461,0;-15.7576,-5.4419,0;-14.0447,-4.5216,0;-14.3832,-5.0681,0;-15.8374,-2.1244,0;-15.4998,-1.5763,0;-14.76,-1.1803,0;-14.1177,-1.2001,0;-11.3798,-3.183,0;-11.895,-3.6673,0;-15.3814,-3.5579,0;-14.4935,-3.0891,0;-13.5082,-3.6004,0;-11.6614,-1.6942,0;-13.0177,-1.2289,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-12.4775,-2.2013,0;-13.0008,-3.0535,0;-12.313,-2.889,0;-3.3879,-4.4456,0;-3.1824,-3.4669,0;-10.0329,-2.0283,0;-10.2384,-3.0069,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-4.3665,-4.2401,0;-4.161,-3.2614,0;-9.0543,-2.2338,0;-9.2598,-3.2124,0;-5.3452,-4.0345,0;-5.1397,-3.0559,0;-8.0756,-2.4393,0;-8.2811,-3.418,0;-6.3238,-3.829,0;-6.1183,-2.8504,0;-7.097,-2.6448,0;-7.3025,-3.6235,0;-.433,1.25,0;.433,1.25,0;-18.9068,-5.4679,0;-11.6965,.1589,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB02323
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02323.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02323.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02323.sdf