CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05864 (5587)

Formula C₂₂H₃₆N₂O₆

MW 424.54

InChIKey QBDVVYNLLXGUGN-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 3.3901

PSA 115.71

MR 111.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.86599

PM7_Total_Energy_ev -5331.37305

PM7_Electronic_Energy_ev -49010.05168

PM7_Dipole_Debye 3.34853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev 0.752

PM7_COSMO_Area_square_ang 450.92

PM7_COSMO_Volue_cubic_ang 554.4

PM7_Electron_Affinity_ev -0.752

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 9.93

PM7_Global_Hardness_ev 4.965

PM7_Global_Softness_ev 0.2014098690835851

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.24125

PM7_Electrophilicity_ev 1.7874490433031218

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] ~{N}-[(1~{R})-1-carbamoyl-2-methyl-propyl]carbamate

SMILES C(=C(C)C)CC1C(O1)(C2C(C(CCC23CO3)OC(=O)NC(C(=O)N)C(C)C)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)N[C@@H](C(=O)N)C(C)C

InChI 1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/f/h24H,23H2

InChI_3D 1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1

AuxInfo 1/1/N:14,15,17,18,16,19,1,20,5,6,7,2,22,9,11,21,10,8,3,4,13,12,23,24,25,26,30,27,29,28/E:(1,2)(3,4)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s5;s8s9;;s6s7s8;s8s11;s2;s2;s13;;;;s1s11;s3;s17s18s21;s3;s4s21;d3;d4;s7s12;s11s13;s4s9;s10s19;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s23;s24;/rC:2.245,4.7446,0;2.0733,5.7298,0;-2.7341,-3.9179,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-.5893,-4.55,0;.2189,-3.3894,0;-1.3729,1.5582,0;1.4777,4.1034,0;-1.7498,-3.7418,0;-.7654,-3.5656,0;-3.0738,-4.8585,0;-1.9259,-2.7574,0;-3.3789,-3.1535,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;-1.3377,-1.1283,0;-.4336,1.2149,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-.0971,-4.4619,0;-1.0814,-4.638,0;-.5012,-5.0421,0;.307,-3.8816,0;.1309,-2.8973,0;.7111,-3.3014,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-1.6617,-4.2339,0;-.8535,-3.0734,0;-3.566,-4.9466,0;-2.7514,-5.2407,0;-2.3962,-2.5876,0;

Duplicates DB05864

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05864.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05864.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05864.sdf

Formula	C₂₂H₃₆N₂O₆
MW	424.54
InChIKey	QBDVVYNLLXGUGN-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	3.3901
PSA	115.71
MR	111.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.86599
PM7_Total_Energy_ev	-5331.37305
PM7_Electronic_Energy_ev	-49010.05168
PM7_Dipole_Debye	3.34853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	0.752
PM7_COSMO_Area_square_ang	450.92
PM7_COSMO_Volue_cubic_ang	554.4
PM7_Electron_Affinity_ev	-0.752
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	9.93
PM7_Global_Hardness_ev	4.965
PM7_Global_Softness_ev	0.2014098690835851
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.24125
PM7_Electrophilicity_ev	1.7874490433031218
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] ~{N}-[(1~{R})-1-carbamoyl-2-methyl-propyl]carbamate
SMILES	C(=C(C)C)CC1C(O1)(C2C(C(CCC23CO3)OC(=O)NC(C(=O)N)C(C)C)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)N[C@@H](C(=O)N)C(C)C
InChI	1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/f/h24H,23H2
InChI_3D	1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1
AuxInfo	1/1/N:14,15,17,18,16,19,1,20,5,6,7,2,22,9,11,21,10,8,3,4,13,12,23,24,25,26,30,27,29,28/E:(1,2)(3,4)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s5;s8s9;;s6s7s8;s8s11;s2;s2;s13;;;;s1s11;s3;s17s18s21;s3;s4s21;d3;d4;s7s12;s11s13;s4s9;s10s19;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s23;s24;/rC:2.245,4.7446,0;2.0733,5.7298,0;-2.7341,-3.9179,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-.5893,-4.55,0;.2189,-3.3894,0;-1.3729,1.5582,0;1.4777,4.1034,0;-1.7498,-3.7418,0;-.7654,-3.5656,0;-3.0738,-4.8585,0;-1.9259,-2.7574,0;-3.3789,-3.1535,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;-1.3377,-1.1283,0;-.4336,1.2149,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-.0971,-4.4619,0;-1.0814,-4.638,0;-.5012,-5.0421,0;.307,-3.8816,0;.1309,-2.8973,0;.7111,-3.3014,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-1.6617,-4.2339,0;-.8535,-3.0734,0;-3.566,-4.9466,0;-2.7514,-5.2407,0;-2.3962,-2.5876,0;
Duplicates	DB05864
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05864.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05864.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05864.sdf