CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16079_p7 (12811)

Formula C₂₆H₄₃N₂O₆

MW 479.64

InChIKey QJWJPMLDQYEPPW-HPWIMBJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.9435

PSA 77.5

MR 136.727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.23209

PM7_Total_Energy_ev -5908.80321

PM7_Electronic_Energy_ev -63765.90399

PM7_Dipole_Debye 13.56482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 437.66

PM7_COSMO_Volue_cubic_ang 638.37

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -7.58

PM7_Electronigativity_ev 7.58

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 7.271121235130347

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-morpholin-4-ium-4-ylethyl)azetidine-1-carboxylate

SMILES C(=C(C)C)CC1C(O1)(C2C(C(CCC23CO3)OC(=O)N4CC(C4)CC[NH+]5CCOCC5)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)CC[NH+]1CCOCC1

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/p+1/fC26H43N2O6/h27H/q+1

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/p+1/t20-,21-,22-,23-,25+,26+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:13.0435,-6.0875,0;13.4694,-6.9923,0;6.1614,-4.1602,0;8.3948,-2.4966,0;9.2177,-1.9185,0;;1.735,0,0;4.3987,-4.7141,0;4.5233,-3.3055,0;0,1.0052,0;1.735,1.0052,0;11.1272,-2.256,0;10.2166,-3.3403,0;3.7567,-3.9475,0;8.479,-3.4958,0;9.3937,-3.9184,0;11.0505,-5.9204,0;10.1246,-2.3397,0;10.9601,-4.9244,0;14.4659,-7.0759,0;12.8987,-7.8135,0;12.6492,-4.4667,0;7.823,-6.1757,0;12.047,-6.0039,0;2.6331,-2.6058,0;1.9911,-1.8392,0;5.1653,-4.0721,0;.8675,-.4975,0;6.5832,-5.0669,0;.8675,1.5129,0;10.5534,-1.4296,0;10.1407,-5.5009,0;6.7358,-3.3416,0;8.3942,-5.3548,0;13.3288,-5.6769,0;8.1835,-2.0434,0;7.9117,-2.6252,0;9.5038,-1.5085,0;8.8635,-1.5655,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;4.0154,-5.0351,0;4.7197,-5.0974,0;4.9066,-2.9845,0;4.2023,-2.9222,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.2546,-2.7395,0;11.5812,-2.0465,0;10.6991,-3.2092,0;3.3734,-4.2685,0;8.3502,-3.979,0;9.7481,-4.2711,0;10.923,-6.4038,0;14.5077,-6.5776,0;14.4241,-7.5741,0;14.9641,-7.1177,0;13.3093,-8.0988,0;12.4881,-7.5282,0;12.6134,-8.2241,0;12.5184,-3.9841,0;12.78,-4.9493,0;13.1318,-4.3359,0;7.4126,-5.8901,0;8.2335,-6.4612,0;7.5375,-6.5861,0;12.0052,-6.5022,0;12.0888,-5.5057,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates DB16079_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p7.sdf

Formula	C₂₆H₄₃N₂O₆
MW	479.64
InChIKey	QJWJPMLDQYEPPW-HPWIMBJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.9435
PSA	77.5
MR	136.727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.23209
PM7_Total_Energy_ev	-5908.80321
PM7_Electronic_Energy_ev	-63765.90399
PM7_Dipole_Debye	13.56482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	437.66
PM7_COSMO_Volue_cubic_ang	638.37
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-7.58
PM7_Electronigativity_ev	7.58
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	7.271121235130347
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-morpholin-4-ium-4-ylethyl)azetidine-1-carboxylate
SMILES	C(=C(C)C)CC1C(O1)(C2C(C(CCC23CO3)OC(=O)N4CC(C4)CC[NH+]5CCOCC5)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)CC[NH+]1CCOCC1
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/p+1/fC26H43N2O6/h27H/q+1
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/p+1/t20-,21-,22-,23-,25+,26+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:13.0435,-6.0875,0;13.4694,-6.9923,0;6.1614,-4.1602,0;8.3948,-2.4966,0;9.2177,-1.9185,0;;1.735,0,0;4.3987,-4.7141,0;4.5233,-3.3055,0;0,1.0052,0;1.735,1.0052,0;11.1272,-2.256,0;10.2166,-3.3403,0;3.7567,-3.9475,0;8.479,-3.4958,0;9.3937,-3.9184,0;11.0505,-5.9204,0;10.1246,-2.3397,0;10.9601,-4.9244,0;14.4659,-7.0759,0;12.8987,-7.8135,0;12.6492,-4.4667,0;7.823,-6.1757,0;12.047,-6.0039,0;2.6331,-2.6058,0;1.9911,-1.8392,0;5.1653,-4.0721,0;.8675,-.4975,0;6.5832,-5.0669,0;.8675,1.5129,0;10.5534,-1.4296,0;10.1407,-5.5009,0;6.7358,-3.3416,0;8.3942,-5.3548,0;13.3288,-5.6769,0;8.1835,-2.0434,0;7.9117,-2.6252,0;9.5038,-1.5085,0;8.8635,-1.5655,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;4.0154,-5.0351,0;4.7197,-5.0974,0;4.9066,-2.9845,0;4.2023,-2.9222,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.2546,-2.7395,0;11.5812,-2.0465,0;10.6991,-3.2092,0;3.3734,-4.2685,0;8.3502,-3.979,0;9.7481,-4.2711,0;10.923,-6.4038,0;14.5077,-6.5776,0;14.4241,-7.5741,0;14.9641,-7.1177,0;13.3093,-8.0988,0;12.4881,-7.5282,0;12.6134,-8.2241,0;12.5184,-3.9841,0;12.78,-4.9493,0;13.1318,-4.3359,0;7.4126,-5.8901,0;8.2335,-6.4612,0;7.5375,-6.5861,0;12.0052,-6.5022,0;12.0888,-5.5057,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	DB16079_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16079_p7.sdf