CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04263_p7 (4578)

Formula C₂₀H₄₄N₄O₁₀

MW 500.59

InChIKey BRZYSWJRSDMWLG-WRPYSABLNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -5.24

logP -8.7896

PSA 257.83

MR 119.215

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 438.76467

PM7_Total_Energy_ev -6709.64914

PM7_Electronic_Energy_ev -68412.3041

PM7_Dipole_Debye 23.01759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.428

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 471.99

PM7_COSMO_Volue_cubic_ang 593.29

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev -8.417

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.4763918557680884

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-bis(azaniumyl)-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-[(1~{R})-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(CO2)(C)O)[NH2+]C)O)O)OC3C(C(C(C(O3)C(C)O)O)O)[NH3+])[NH3+]

Canonical_SMILES C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]

InChI 1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/fC20H44N4O10/h21-24H/q+4

InChI_3D 1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:18,17,19,1,2,20,3,4,5,9,12,11,10,13,7,8,6,14,15,16,21,22,23,24,32,27,30,29,28,31,25,26,33,34/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s4;s5;s6;s7s8;s9;s12;s5;s10;s2s6;s16;;;s13s18;s3;s4;s5;s6s19;s2s15;s13s14;s9;s10;s11;s12;s16;s20;s7s14;s8s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s30;s31;s32;s21;s22;s23;s24;/rC:-5.3099,1.0095,0;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-5.8544,5.6884,0;;-4.4511,2.5173,0;-3.5748,1.0198,0;-5.8632,6.6883,0;-.8675,.4975,0;-3.5748,2.025,0;-6.7307,7.1858,0;-7.5983,6.678,0;-6.7219,5.1806,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-10.3055,6.1952,0;-.1246,-1.4087,0;-9.3211,6.3708,0;-7.0397,1.6921,0;-3.3108,-.8229,0;-4.1334,6.0057,0;.642,-.7667,0;0,2.0104,0;-7.5983,5.6729,0;-5.2728,8.3357,0;-1.4629,-1.1481,0;-2.9892,3.6741,0;-7.3773,7.9486,0;1.4629,-1.1481,0;-9.4967,7.3552,0;-5.5865,3.8489,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-5.6801,5.2197,0;-.321,-.3833,0;-4.1335,2.9034,0;-3.4019,.5507,0;-5.3702,6.6049,0;-1.36,.5838,0;-3.082,1.9401,0;-6.4108,7.5701,0;-7.7711,7.1472,0;-7.0395,4.7945,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-10.3933,6.6874,0;-10.2177,5.7029,0;-10.7978,6.1074,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;-9.2333,5.8785,0;-6.949,1.2004,0;-7.1303,2.1839,0;-2.9294,-.4996,0;-3.6923,-1.1462,0;-4.2241,6.4974,0;-4.0427,5.514,0;1.0254,-.4456,0;-4.7808,8.425,0;-1.9551,-1.2359,0;-2.4975,3.7648,0;-7.2086,8.4193,0;1.9551,-1.2359,0;-9.1143,7.6774,0;-7.5314,1.6015,0;-2.9876,-1.2043,0;-3.6417,6.0964,0;.9631,-1.15,0;

Duplicates DB04263_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p7.sdf

Formula	C₂₀H₄₄N₄O₁₀
MW	500.59
InChIKey	BRZYSWJRSDMWLG-WRPYSABLNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-5.24
logP	-8.7896
PSA	257.83
MR	119.215
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	438.76467
PM7_Total_Energy_ev	-6709.64914
PM7_Electronic_Energy_ev	-68412.3041
PM7_Dipole_Debye	23.01759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.428
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	471.99
PM7_COSMO_Volue_cubic_ang	593.29
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	-8.417
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.4763918557680884
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-bis(azaniumyl)-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-[(1~{R})-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(CO2)(C)O)[NH2+]C)O)O)OC3C(C(C(C(O3)C(C)O)O)O)[NH3+])[NH3+]
Canonical_SMILES	C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
InChI	1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/fC20H44N4O10/h21-24H/q+4
InChI_3D	1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:18,17,19,1,2,20,3,4,5,9,12,11,10,13,7,8,6,14,15,16,21,22,23,24,32,27,30,29,28,31,25,26,33,34/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s4;s5;s6;s7s8;s9;s12;s5;s10;s2s6;s16;;;s13s18;s3;s4;s5;s6s19;s2s15;s13s14;s9;s10;s11;s12;s16;s20;s7s14;s8s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s30;s31;s32;s21;s22;s23;s24;/rC:-5.3099,1.0095,0;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-5.8544,5.6884,0;;-4.4511,2.5173,0;-3.5748,1.0198,0;-5.8632,6.6883,0;-.8675,.4975,0;-3.5748,2.025,0;-6.7307,7.1858,0;-7.5983,6.678,0;-6.7219,5.1806,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-10.3055,6.1952,0;-.1246,-1.4087,0;-9.3211,6.3708,0;-7.0397,1.6921,0;-3.3108,-.8229,0;-4.1334,6.0057,0;.642,-.7667,0;0,2.0104,0;-7.5983,5.6729,0;-5.2728,8.3357,0;-1.4629,-1.1481,0;-2.9892,3.6741,0;-7.3773,7.9486,0;1.4629,-1.1481,0;-9.4967,7.3552,0;-5.5865,3.8489,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-5.6801,5.2197,0;-.321,-.3833,0;-4.1335,2.9034,0;-3.4019,.5507,0;-5.3702,6.6049,0;-1.36,.5838,0;-3.082,1.9401,0;-6.4108,7.5701,0;-7.7711,7.1472,0;-7.0395,4.7945,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-10.3933,6.6874,0;-10.2177,5.7029,0;-10.7978,6.1074,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;-9.2333,5.8785,0;-6.949,1.2004,0;-7.1303,2.1839,0;-2.9294,-.4996,0;-3.6923,-1.1462,0;-4.2241,6.4974,0;-4.0427,5.514,0;1.0254,-.4456,0;-4.7808,8.425,0;-1.9551,-1.2359,0;-2.4975,3.7648,0;-7.2086,8.4193,0;1.9551,-1.2359,0;-9.1143,7.6774,0;-7.5314,1.6015,0;-2.9876,-1.2043,0;-3.6417,6.0964,0;.9631,-1.15,0;
Duplicates	DB04263_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04263_p7.sdf