CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01172_p7 (1371)

Formula C₁₈H₄₀N₄O₁₁

MW 488.53

InChIKey SBUJHOSQTJFQJX-JQQIKDCYNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.85

logP -10.1586

PSA 289.09

MR 110.631

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 382.61636

PM7_Total_Energy_ev -6705.95795

PM7_Electronic_Energy_ev -66366.46749

PM7_Dipole_Debye 20.58678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.34

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 437.69

PM7_COSMO_Volue_cubic_ang 554.64

PM7_Electron_Affinity_ev -0.937

PM7_Ionization_Energy_ev -8.679

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.2053952068210623

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R},5~{S})-5-azaniumyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(azaniumylmethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])O)O)O)O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+]

Canonical_SMILES [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/fC18H40N4O11/h19-22H/q+4

InChI_3D 1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

AuxInfo 1/1/N:1,17,18,2,3,14,13,4,7,11,8,10,12,9,5,6,15,16,22,19,20,21,31,25,29,26,28,30,27,24,23,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s4;s5s6;;s10;s10;s7;s11;s8;s12;s14;s13;s2;s3;s4;s17;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s18;s5s15;s6s16;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:3.5533,4.0728,0;2.6858,3.5754,0;3.5621,5.0728,0;;1.8182,4.0831,0;2.6946,5.5805,0;-.8675,.4975,0;.8675,.4975,0;1.8182,5.0883,0;.089,9.2122,0;.9565,9.7096,0;.0802,8.2122,0;-.8675,1.5027,0;1.8241,9.2019,0;.8675,1.5027,0;.9477,7.7044,0;3.5469,8.8946,0;-1.4725,3.1448,0;3.8053,2.2304,0;4.1719,6.7131,0;1.1236,-1.3417,0;4.5313,8.719,0;0,2.0104,0;1.8241,8.1967,0;-1.4629,-1.1481,0;2.5912,.7997,0;.0936,4.7912,0;-1.6365,8.9201,0;-.163,11.0546,0;-.5297,6.5719,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5829,6.9321,0;4.0463,4.1563,0;3.722,3.6021,0;2.3625,3.194,0;4.0538,4.9821,0;-.321,-.3833,0;1.326,4.1709,0;3.019,5.961,0;-1.36,.5838,0;1.0376,.0273,0;1.6509,5.5595,0;-.0797,9.6829,0;1.2798,10.091,0;-.4116,8.3029,0;-1.3597,1.4149,0;1.9969,9.671,0;1.3597,1.4149,0;.6233,7.324,0;3.4591,8.4024,0;3.6347,9.3868,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;.7402,-1.6627,0;1.4446,-1.725,0;4.4435,8.2268,0;4.6191,9.2112,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.2263,5.1755,0;-1.9553,9.3053,0;.0098,11.5238,0;-1.0227,6.4884,0;-2.311,4.168,0;4.1252,1.8461,0;4.3462,7.1818,0;1.5069,-1.0206,0;5.0236,8.6312,0;

Duplicates DB01172_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p7.sdf

Formula	C₁₈H₄₀N₄O₁₁
MW	488.53
InChIKey	SBUJHOSQTJFQJX-JQQIKDCYNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.85
logP	-10.1586
PSA	289.09
MR	110.631
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	382.61636
PM7_Total_Energy_ev	-6705.95795
PM7_Electronic_Energy_ev	-66366.46749
PM7_Dipole_Debye	20.58678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.34
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	437.69
PM7_COSMO_Volue_cubic_ang	554.64
PM7_Electron_Affinity_ev	-0.937
PM7_Ionization_Energy_ev	-8.679
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.2053952068210623
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S})-5-azaniumyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(azaniumylmethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])O)O)O)O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+]
Canonical_SMILES	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/fC18H40N4O11/h19-22H/q+4
InChI_3D	1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
AuxInfo	1/1/N:1,17,18,2,3,14,13,4,7,11,8,10,12,9,5,6,15,16,22,19,20,21,31,25,29,26,28,30,27,24,23,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s4;s5s6;;s10;s10;s7;s11;s8;s12;s14;s13;s2;s3;s4;s17;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s18;s5s15;s6s16;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:3.5533,4.0728,0;2.6858,3.5754,0;3.5621,5.0728,0;;1.8182,4.0831,0;2.6946,5.5805,0;-.8675,.4975,0;.8675,.4975,0;1.8182,5.0883,0;.089,9.2122,0;.9565,9.7096,0;.0802,8.2122,0;-.8675,1.5027,0;1.8241,9.2019,0;.8675,1.5027,0;.9477,7.7044,0;3.5469,8.8946,0;-1.4725,3.1448,0;3.8053,2.2304,0;4.1719,6.7131,0;1.1236,-1.3417,0;4.5313,8.719,0;0,2.0104,0;1.8241,8.1967,0;-1.4629,-1.1481,0;2.5912,.7997,0;.0936,4.7912,0;-1.6365,8.9201,0;-.163,11.0546,0;-.5297,6.5719,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5829,6.9321,0;4.0463,4.1563,0;3.722,3.6021,0;2.3625,3.194,0;4.0538,4.9821,0;-.321,-.3833,0;1.326,4.1709,0;3.019,5.961,0;-1.36,.5838,0;1.0376,.0273,0;1.6509,5.5595,0;-.0797,9.6829,0;1.2798,10.091,0;-.4116,8.3029,0;-1.3597,1.4149,0;1.9969,9.671,0;1.3597,1.4149,0;.6233,7.324,0;3.4591,8.4024,0;3.6347,9.3868,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;.7402,-1.6627,0;1.4446,-1.725,0;4.4435,8.2268,0;4.6191,9.2112,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.2263,5.1755,0;-1.9553,9.3053,0;.0098,11.5238,0;-1.0227,6.4884,0;-2.311,4.168,0;4.1252,1.8461,0;4.3462,7.1818,0;1.5069,-1.0206,0;5.0236,8.6312,0;
Duplicates	DB01172_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p7.sdf