CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07341_p0 (6770)

Formula C₂₀H₃₉NO₈

MW 421.53

InChIKey GHTLMVRROQXELT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 9

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.7111

PSA 143.86

MR 105.721

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.58674

PM7_Total_Energy_ev -5532.19401

PM7_Electronic_Energy_ev -49611.62877

PM7_Dipole_Debye 2.62993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev 1.207

PM7_COSMO_Area_square_ang 451.18

PM7_COSMO_Volue_cubic_ang 531.79

PM7_Electron_Affinity_ev -1.207

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 10.985

PM7_Global_Hardness_ev 5.4925

PM7_Global_Softness_ev 0.18206645425580337

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.373125

PM7_Electrophilicity_ev 1.6718716659080564

OPENEYE_Name (2~{S},3~{S},4~{S},6~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3,4-diol

SMILES C1C(C(C(OC1OC2C(C(C(OC2OCCCCCCCC)CO)O)N)C)O)O

Canonical_SMILES CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O)N)O

InChI 1/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3

InChI_3D 1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

AuxInfo 1/0/N:12,11,14,15,16,17,18,19,20,1,13,8,3,7,9,2,6,4,5,10,21,27,24,26,25,29,23,22,28/rA:68cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3;s4;s6;s1;s5;s8;;s7;s12;s14;s15;s16;s17;s18;s19;s2;s7s10;s8s9;s3;s4;s6;s13;s5s9;s10s20;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;/rC:-.8675,.4975,0;-4.4408,.5198,0;;-5.3098,1.0147,0;-3.5748,1.0198,0;.8675,.4975,0;-5.3127,2.0199,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5777,2.025,0;1.2132,2.441,0;1.2981,6.6323,0;-5.9225,3.6603,0;.3587,6.9752,0;-.5806,7.3182,0;-1.52,7.6611,0;-1.8629,6.7218,0;-2.2059,5.7824,0;-2.5488,4.8431,0;-2.8918,3.9037,0;-3.3133,-.8186,0;-4.4467,2.5302,0;0,2.0104,0;1.1236,-1.3417,0;-5.9003,-.6326,0;2.5912,.7997,0;-6.271,4.5976,0;-1.852,1.3271,0;-3.2348,2.9644,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7607,.1355,0;-.321,-.3833,0;-5.8025,1.0997,0;-3.4033,.5502,0;1.0376,.0273,0;-5.8047,1.9307,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.0852,1.9387,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.4696,7.1019,0;1.1266,6.1626,0;1.7678,6.4608,0;-6.3912,3.486,0;-5.4539,3.8345,0;.1872,6.5055,0;.5302,7.4449,0;-.7521,6.8485,0;-.4091,7.7879,0;-1.3485,8.1308,0;-1.9896,7.8326,0;-1.3933,6.5503,0;-2.3326,6.8933,0;-1.7362,5.611,0;-2.6756,5.9539,0;-2.0792,4.6716,0;-3.0185,5.0146,0;-2.4221,3.7323,0;-3.3615,4.0752,0;-2.8211,-.7308,0;-3.4834,-1.2887,0;.9521,-1.8113,0;-6.3923,-.7218,0;2.9122,.4164,0;-6.764,4.681,0;

Duplicates DB07341_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p0.sdf

Formula	C₂₀H₃₉NO₈
MW	421.53
InChIKey	GHTLMVRROQXELT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	9
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.7111
PSA	143.86
MR	105.721
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.58674
PM7_Total_Energy_ev	-5532.19401
PM7_Electronic_Energy_ev	-49611.62877
PM7_Dipole_Debye	2.62993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	1.207
PM7_COSMO_Area_square_ang	451.18
PM7_COSMO_Volue_cubic_ang	531.79
PM7_Electron_Affinity_ev	-1.207
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	10.985
PM7_Global_Hardness_ev	5.4925
PM7_Global_Softness_ev	0.18206645425580337
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.373125
PM7_Electrophilicity_ev	1.6718716659080564
OPENEYE_Name	(2~{S},3~{S},4~{S},6~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3,4-diol
SMILES	C1C(C(C(OC1OC2C(C(C(OC2OCCCCCCCC)CO)O)N)C)O)O
Canonical_SMILES	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O)N)O
InChI	1/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3
InChI_3D	1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
AuxInfo	1/0/N:12,11,14,15,16,17,18,19,20,1,13,8,3,7,9,2,6,4,5,10,21,27,24,26,25,29,23,22,28/rA:68cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3;s4;s6;s1;s5;s8;;s7;s12;s14;s15;s16;s17;s18;s19;s2;s7s10;s8s9;s3;s4;s6;s13;s5s9;s10s20;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;/rC:-.8675,.4975,0;-4.4408,.5198,0;;-5.3098,1.0147,0;-3.5748,1.0198,0;.8675,.4975,0;-5.3127,2.0199,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5777,2.025,0;1.2132,2.441,0;1.2981,6.6323,0;-5.9225,3.6603,0;.3587,6.9752,0;-.5806,7.3182,0;-1.52,7.6611,0;-1.8629,6.7218,0;-2.2059,5.7824,0;-2.5488,4.8431,0;-2.8918,3.9037,0;-3.3133,-.8186,0;-4.4467,2.5302,0;0,2.0104,0;1.1236,-1.3417,0;-5.9003,-.6326,0;2.5912,.7997,0;-6.271,4.5976,0;-1.852,1.3271,0;-3.2348,2.9644,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7607,.1355,0;-.321,-.3833,0;-5.8025,1.0997,0;-3.4033,.5502,0;1.0376,.0273,0;-5.8047,1.9307,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.0852,1.9387,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.4696,7.1019,0;1.1266,6.1626,0;1.7678,6.4608,0;-6.3912,3.486,0;-5.4539,3.8345,0;.1872,6.5055,0;.5302,7.4449,0;-.7521,6.8485,0;-.4091,7.7879,0;-1.3485,8.1308,0;-1.9896,7.8326,0;-1.3933,6.5503,0;-2.3326,6.8933,0;-1.7362,5.611,0;-2.6756,5.9539,0;-2.0792,4.6716,0;-3.0185,5.0146,0;-2.4221,3.7323,0;-3.3615,4.0752,0;-2.8211,-.7308,0;-3.4834,-1.2887,0;.9521,-1.8113,0;-6.3923,-.7218,0;2.9122,.4164,0;-6.764,4.681,0;
Duplicates	DB07341_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p0.sdf