CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01172_p0 (1370)

Formula C₁₈H₃₆N₄O₁₁

MW 484.5

InChIKey SBUJHOSQTJFQJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.51

logP -4.4902

PSA 282.61

MR 105.6

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.60367

PM7_Total_Energy_ev -6690.15499

PM7_Electronic_Energy_ev -64270.41706

PM7_Dipole_Debye 5.99055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev 0.937

PM7_COSMO_Area_square_ang 429.97

PM7_COSMO_Volue_cubic_ang 545.77

PM7_Electron_Affinity_ev -0.937

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 10.624

PM7_Global_Hardness_ev 5.312

PM7_Global_Softness_ev 0.18825301204819278

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.328

PM7_Electrophilicity_ev 1.8016401543674698

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)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

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/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

AuxInfo 1/0/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/rA:69cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.294,3.3691,0;2.4265,2.8717,0;3.3028,4.3691,0;;1.5589,3.3794,0;2.4353,4.8768,0;-.8675,.4975,0;.8675,.4975,0;1.5589,4.3845,0;.3061,7.9292,0;1.1736,8.4266,0;.2973,6.9292,0;-.8675,1.5027,0;2.0412,7.9189,0;.8675,1.5027,0;1.1648,6.4214,0;3.0256,7.7433,0;-1.4725,3.1448,0;3.546,1.5266,0;3.9126,6.0094,0;1.1236,-1.3417,0;4.0101,7.5677,0;0,2.0104,0;2.0412,6.9137,0;-1.4629,-1.1481,0;1.8525,.6702,0;-.1657,4.0874,0;-1.4194,7.6371,0;.0541,9.7716,0;-.0512,5.9919,0;-1.8182,4.0831,0;1.2132,2.441,0;1.8001,5.6491,0;3.787,3.4525,0;3.4627,2.8984,0;2.1032,2.4902,0;3.7945,4.2784,0;-.321,-.3833,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.36,.5838,0;1.0376,.0273,0;1.3916,4.8557,0;.1374,8.3999,0;1.4969,8.808,0;-.1944,7.0199,0;-1.3597,1.4149,0;2.214,8.388,0;1.3597,1.4149,0;.8404,6.041,0;3.1134,8.2355,0;2.9379,7.251,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;1.6161,-1.2553,0;.9521,-1.8113,0;4.1802,7.0975,0;4.3323,7.9501,0;-1.9551,-1.2359,0;2.1735,.2869,0;-.4856,4.4717,0;-1.7381,8.0223,0;.227,10.2408,0;-.5442,5.9084,0;-2.311,4.168,0;

Duplicates DB01172_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p0.sdf

Formula	C₁₈H₃₆N₄O₁₁
MW	484.5
InChIKey	SBUJHOSQTJFQJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.51
logP	-4.4902
PSA	282.61
MR	105.6
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.60367
PM7_Total_Energy_ev	-6690.15499
PM7_Electronic_Energy_ev	-64270.41706
PM7_Dipole_Debye	5.99055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	0.937
PM7_COSMO_Area_square_ang	429.97
PM7_COSMO_Volue_cubic_ang	545.77
PM7_Electron_Affinity_ev	-0.937
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	10.624
PM7_Global_Hardness_ev	5.312
PM7_Global_Softness_ev	0.18825301204819278
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.328
PM7_Electrophilicity_ev	1.8016401543674698
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)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
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/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
AuxInfo	1/0/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/rA:69cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.294,3.3691,0;2.4265,2.8717,0;3.3028,4.3691,0;;1.5589,3.3794,0;2.4353,4.8768,0;-.8675,.4975,0;.8675,.4975,0;1.5589,4.3845,0;.3061,7.9292,0;1.1736,8.4266,0;.2973,6.9292,0;-.8675,1.5027,0;2.0412,7.9189,0;.8675,1.5027,0;1.1648,6.4214,0;3.0256,7.7433,0;-1.4725,3.1448,0;3.546,1.5266,0;3.9126,6.0094,0;1.1236,-1.3417,0;4.0101,7.5677,0;0,2.0104,0;2.0412,6.9137,0;-1.4629,-1.1481,0;1.8525,.6702,0;-.1657,4.0874,0;-1.4194,7.6371,0;.0541,9.7716,0;-.0512,5.9919,0;-1.8182,4.0831,0;1.2132,2.441,0;1.8001,5.6491,0;3.787,3.4525,0;3.4627,2.8984,0;2.1032,2.4902,0;3.7945,4.2784,0;-.321,-.3833,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.36,.5838,0;1.0376,.0273,0;1.3916,4.8557,0;.1374,8.3999,0;1.4969,8.808,0;-.1944,7.0199,0;-1.3597,1.4149,0;2.214,8.388,0;1.3597,1.4149,0;.8404,6.041,0;3.1134,8.2355,0;2.9379,7.251,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;1.6161,-1.2553,0;.9521,-1.8113,0;4.1802,7.0975,0;4.3323,7.9501,0;-1.9551,-1.2359,0;2.1735,.2869,0;-.4856,4.4717,0;-1.7381,8.0223,0;.227,10.2408,0;-.5442,5.9084,0;-2.311,4.168,0;
Duplicates	DB01172_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01172_p0.sdf