CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16079_p0 (12810)

Formula C₂₆H₄₂N₂O₆

MW 478.63

InChIKey QJWJPMLDQYEPPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.7293

PSA 76.3

MR 135.764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.09987

PM7_Total_Energy_ev -5901.5481

PM7_Electronic_Energy_ev -57198.20524

PM7_Dipole_Debye 2.08475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 510.59

PM7_COSMO_Volue_cubic_ang 625.24

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 9.863

PM7_Global_Hardness_ev 4.9315

PM7_Global_Softness_ev 0.2027780594139714

PM7_Chemical_Potential_ev -4.1185

PM7_Electronigativity_ev 4.1185

PM7_Back_Donation_Energy_ev -1.232875

PM7_Electrophilicity_ev 1.7197650055763967

OPENEYE_Name [(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholinoethyl)azetidine-1-carboxylate

SMILES C(=C(C)C)CC1C(O1)(C2C(C(CCC23CO3)OC(=O)N4CC(C4)CCN5CCOCC5)OC)C

Canonical_SMILES CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)N1C[C@H](C1)CCN1CCOCC1

InChI 1/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3

InChI_3D 1S/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1

AuxInfo 1/0/N:20,21,22,23,1,24,4,25,5,26,6,7,10,11,8,9,12,2,14,15,17,16,13,3,19,18,28,27,29,34,30,31,33,32/E:(1,2)(11,12)(13,14)(15,16)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;;;s6;s7;;;s8s9;s4;s13s15;;s5s12s13;s13s17;s2;s2;s19;;s1s17;s14;s25;s3s8s9;s6s7s26;d3;s10s11;s12s18;s17s19;s3s15;s16s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-6.7357,-9.9934,0;-7.7028,-9.739,0;-.8395,-5.9545,0;-.998,-8.7349,0;-1.0831,-9.7369,0;;1.735,0,0;.8675,-5.2474,0;-.1324,-4.2475,0;0,1.0052,0;1.735,1.0052,0;-2.5679,-10.9842,0;-2.8145,-9.5899,0;.8675,-4.2475,0;-1.8181,-8.1579,0;-2.7294,-8.5879,0;-5.328,-8.5727,0;-1.9883,-10.1619,0;-4.5064,-9.1429,0;-8.4067,-10.4493,0;-7.966,-8.7742,0;-5.2399,-10.7317,0;-3.4515,-5.9344,0;-6.0318,-9.2831,0;.8675,-2.4975,0;.8675,-1.4975,0;-.1324,-5.2474,0;.8675,-.4975,0;-1.8054,-5.6957,0;.8675,1.5129,0;-1.5658,-11.0749,0;-4.4222,-8.1445,0;-.5807,-6.9204,0;-3.1889,-6.8993,0;-6.6041,-10.4757,0;-.5149,-8.8639,0;-.7864,-8.2819,0;-.9525,-10.2196,0;-.5851,-9.6921,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.3675,-5.2474,0;.8675,-5.7474,0;-.6324,-4.2475,0;-.1324,-3.7475,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.0204,-10.7715,0;-2.6987,-11.4668,0;-3.0238,-10.044,0;1.3675,-4.2475,0;-2.1059,-7.749,0;-3.2273,-8.6331,0;-5.6168,-8.1646,0;-8.0515,-10.8012,0;-8.7618,-10.0974,0;-8.7586,-10.8045,0;-8.4484,-8.9058,0;-7.4837,-8.6426,0;-8.0976,-8.2919,0;-4.7859,-10.9413,0;-5.6939,-10.5222,0;-5.4495,-11.1857,0;-2.9691,-5.8031,0;-3.5828,-5.452,0;-3.934,-6.0657,0;-6.387,-8.9311,0;-5.6767,-9.635,0;.3675,-2.4975,0;1.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates DB16079_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p0.sdf

Formula	C₂₆H₄₂N₂O₆
MW	478.63
InChIKey	QJWJPMLDQYEPPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.7293
PSA	76.3
MR	135.764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.09987
PM7_Total_Energy_ev	-5901.5481
PM7_Electronic_Energy_ev	-57198.20524
PM7_Dipole_Debye	2.08475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	510.59
PM7_COSMO_Volue_cubic_ang	625.24
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	9.863
PM7_Global_Hardness_ev	4.9315
PM7_Global_Softness_ev	0.2027780594139714
PM7_Chemical_Potential_ev	-4.1185
PM7_Electronigativity_ev	4.1185
PM7_Back_Donation_Energy_ev	-1.232875
PM7_Electrophilicity_ev	1.7197650055763967
OPENEYE_Name	[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholinoethyl)azetidine-1-carboxylate
SMILES	C(=C(C)C)CC1C(O1)(C2C(C(CCC23CO3)OC(=O)N4CC(C4)CCN5CCOCC5)OC)C
Canonical_SMILES	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)N1C[C@H](C1)CCN1CCOCC1
InChI	1/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3
InChI_3D	1S/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1
AuxInfo	1/0/N:20,21,22,23,1,24,4,25,5,26,6,7,10,11,8,9,12,2,14,15,17,16,13,3,19,18,28,27,29,34,30,31,33,32/E:(1,2)(11,12)(13,14)(15,16)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;;;s6;s7;;;s8s9;s4;s13s15;;s5s12s13;s13s17;s2;s2;s19;;s1s17;s14;s25;s3s8s9;s6s7s26;d3;s10s11;s12s18;s17s19;s3s15;s16s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-6.7357,-9.9934,0;-7.7028,-9.739,0;-.8395,-5.9545,0;-.998,-8.7349,0;-1.0831,-9.7369,0;;1.735,0,0;.8675,-5.2474,0;-.1324,-4.2475,0;0,1.0052,0;1.735,1.0052,0;-2.5679,-10.9842,0;-2.8145,-9.5899,0;.8675,-4.2475,0;-1.8181,-8.1579,0;-2.7294,-8.5879,0;-5.328,-8.5727,0;-1.9883,-10.1619,0;-4.5064,-9.1429,0;-8.4067,-10.4493,0;-7.966,-8.7742,0;-5.2399,-10.7317,0;-3.4515,-5.9344,0;-6.0318,-9.2831,0;.8675,-2.4975,0;.8675,-1.4975,0;-.1324,-5.2474,0;.8675,-.4975,0;-1.8054,-5.6957,0;.8675,1.5129,0;-1.5658,-11.0749,0;-4.4222,-8.1445,0;-.5807,-6.9204,0;-3.1889,-6.8993,0;-6.6041,-10.4757,0;-.5149,-8.8639,0;-.7864,-8.2819,0;-.9525,-10.2196,0;-.5851,-9.6921,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.3675,-5.2474,0;.8675,-5.7474,0;-.6324,-4.2475,0;-.1324,-3.7475,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.0204,-10.7715,0;-2.6987,-11.4668,0;-3.0238,-10.044,0;1.3675,-4.2475,0;-2.1059,-7.749,0;-3.2273,-8.6331,0;-5.6168,-8.1646,0;-8.0515,-10.8012,0;-8.7618,-10.0974,0;-8.7586,-10.8045,0;-8.4484,-8.9058,0;-7.4837,-8.6426,0;-8.0976,-8.2919,0;-4.7859,-10.9413,0;-5.6939,-10.5222,0;-5.4495,-11.1857,0;-2.9691,-5.8031,0;-3.5828,-5.452,0;-3.934,-6.0657,0;-6.387,-8.9311,0;-5.6767,-9.635,0;.3675,-2.4975,0;1.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	DB16079_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p0.sdf