CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00684_p0 (751)

Formula C₁₈H₃₇N₅O₉

MW 467.52

InChIKey NLVFBUXFDBBNBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 10

HB_Acceptor 5

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.93

logP -2.7943

PSA 268.17

MR 105.984

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.0528

PM7_Total_Energy_ev -6299.16989

PM7_Electronic_Energy_ev -60972.38154

PM7_Dipole_Debye 8.15973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 423.57

PM7_COSMO_Volue_cubic_ang 546.72

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 1.7919798984034834

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

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

Canonical_SMILES NC[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](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N

InChI 1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2

InChI_3D 1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/0/N:1,2,17,18,3,4,5,7,13,14,6,10,11,12,8,9,15,16,23,19,20,21,22,30,26,27,28,29,24,25,31,32/rA:69cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;s6;s8s9;s7;s10;s5;s11;s13;s14;s3;s4;s5;s6;s17;s13s15;s14s16;s7;s10;s11;s12;s18;s8s15;s9s16;s1;s1;s2;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;s23;s23;s26;s27;s28;s29;s30;/rC:-4.4423,2.5225,0;;-3.5748,2.025,0;-5.3098,2.025,0;-.8675,.4975,0;-6.5753,-3.2669,0;.8675,.4975,0;-3.5748,1.0198,0;-5.3098,1.0198,0;-5.5924,-3.4512,0;-6.9127,-2.3255,0;-4.4423,.5121,0;.8675,1.5027,0;-4.9402,-2.6863,0;-.8675,1.5027,0;-6.2605,-1.5606,0;1.2132,2.441,0;-3.8286,-4.0378,0;-2.9794,3.6707,0;-7.0335,1.7228,0;-1.4629,-1.1481,0;-8.3008,-3.5589,0;1.5589,3.3794,0;0,2.0104,0;-5.271,-1.7371,0;2.5912,.7997,0;-6.207,-5.0897,0;-8.0283,-.9772,0;-3.3148,-.8262,0;-3.1934,-4.8102,0;-1.852,1.3271,0;-5.9148,-.6223,0;-4.7633,2.9059,0;-4.1213,2.9059,0;.321,-.3833,0;-.321,-.3833,0;-3.0823,1.9387,0;-5.4799,2.4952,0;-1.36,.5838,0;-6.5797,-3.7669,0;1.0376,.0273,0;-3.4019,.5507,0;-5.802,1.1076,0;-5.1616,-3.705,0;-7.3471,-2.5729,0;-4.7644,.1298,0;1.3597,1.4149,0;-4.5043,-2.4414,0;-1.0404,1.9719,0;-6.692,-1.308,0;1.6824,2.2682,0;.744,2.6139,0;-4.2147,-4.3554,0;-3.4424,-3.7202,0;-2.4872,3.7584,0;-3.3016,4.0531,0;-7.2049,1.2531,0;-7.3545,2.1062,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-8.6195,-3.1737,0;-8.475,-4.0276,0;2.0517,3.4643,0;1.239,3.7637,0;2.9122,.4164,0;-5.8894,-5.4758,0;-8.5213,-1.0606,0;-3.4848,-1.2964,0;-3.369,-5.2783,0;

Duplicates DB00684_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p0.sdf

Formula	C₁₈H₃₇N₅O₉
MW	467.52
InChIKey	NLVFBUXFDBBNBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	10
HB_Acceptor	5
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.93
logP	-2.7943
PSA	268.17
MR	105.984
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.0528
PM7_Total_Energy_ev	-6299.16989
PM7_Electronic_Energy_ev	-60972.38154
PM7_Dipole_Debye	8.15973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	423.57
PM7_COSMO_Volue_cubic_ang	546.72
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	1.7919798984034834
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},5~{S},6~{R})-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N
Canonical_SMILES	NC[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](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N
InChI	1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2
InChI_3D	1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/0/N:1,2,17,18,3,4,5,7,13,14,6,10,11,12,8,9,15,16,23,19,20,21,22,30,26,27,28,29,24,25,31,32/rA:69cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;s6;s8s9;s7;s10;s5;s11;s13;s14;s3;s4;s5;s6;s17;s13s15;s14s16;s7;s10;s11;s12;s18;s8s15;s9s16;s1;s1;s2;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;s23;s23;s26;s27;s28;s29;s30;/rC:-4.4423,2.5225,0;;-3.5748,2.025,0;-5.3098,2.025,0;-.8675,.4975,0;-6.5753,-3.2669,0;.8675,.4975,0;-3.5748,1.0198,0;-5.3098,1.0198,0;-5.5924,-3.4512,0;-6.9127,-2.3255,0;-4.4423,.5121,0;.8675,1.5027,0;-4.9402,-2.6863,0;-.8675,1.5027,0;-6.2605,-1.5606,0;1.2132,2.441,0;-3.8286,-4.0378,0;-2.9794,3.6707,0;-7.0335,1.7228,0;-1.4629,-1.1481,0;-8.3008,-3.5589,0;1.5589,3.3794,0;0,2.0104,0;-5.271,-1.7371,0;2.5912,.7997,0;-6.207,-5.0897,0;-8.0283,-.9772,0;-3.3148,-.8262,0;-3.1934,-4.8102,0;-1.852,1.3271,0;-5.9148,-.6223,0;-4.7633,2.9059,0;-4.1213,2.9059,0;.321,-.3833,0;-.321,-.3833,0;-3.0823,1.9387,0;-5.4799,2.4952,0;-1.36,.5838,0;-6.5797,-3.7669,0;1.0376,.0273,0;-3.4019,.5507,0;-5.802,1.1076,0;-5.1616,-3.705,0;-7.3471,-2.5729,0;-4.7644,.1298,0;1.3597,1.4149,0;-4.5043,-2.4414,0;-1.0404,1.9719,0;-6.692,-1.308,0;1.6824,2.2682,0;.744,2.6139,0;-4.2147,-4.3554,0;-3.4424,-3.7202,0;-2.4872,3.7584,0;-3.3016,4.0531,0;-7.2049,1.2531,0;-7.3545,2.1062,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-8.6195,-3.1737,0;-8.475,-4.0276,0;2.0517,3.4643,0;1.239,3.7637,0;2.9122,.4164,0;-5.8894,-5.4758,0;-8.5213,-1.0606,0;-3.4848,-1.2964,0;-3.369,-5.2783,0;
Duplicates	DB00684_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p0.sdf