CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04717_p0 (5045)

Formula C₂₈H₅₇N₇O₁₄

MW 715.8

InChIKey FJVLHNJZMYGVLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 19

ONatoms 21

HB_Donor 14

HB_Acceptor 7

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -8.42

logP -4.3063

PSA 374.37

MR 163.028

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -582.72475

PM7_Total_Energy_ev -9644.87811

PM7_Electronic_Energy_ev -121293.62468

PM7_Dipole_Debye 6.79998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 589.77

PM7_COSMO_Volue_cubic_ang 859.84

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 10.159

PM7_Global_Hardness_ev 5.0795

PM7_Global_Softness_ev 0.1968697706467172

PM7_Chemical_Potential_ev -4.0165

PM7_Electronigativity_ev 4.0165

PM7_Back_Donation_Energy_ev -1.269875

PM7_Electrophilicity_ev 1.5879783689339502

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

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)OCCNCCCN)O)N

Canonical_SMILES NCCCNCCO[C@H]1[C@@H](O[C@@H]([C@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N

InChI 1/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2

InChI_3D 1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1

AuxInfo 1/0/N:24,25,26,27,28,1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,7,13,10,14,18,19,20,34,33,29,30,31,32,35,44,45,39,42,43,40,41,49,36,37,38,46,48,47/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;;s24;s24;;s27;s2;s3;s4;s5;s21;s25;s26s27;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s22;s23;s7s19;s10s20;s13s18;s14s28;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;s41;s42;s43;s44;s45;/rC:-8.6489,5.1668,0;-7.6541,5.0649,0;-9.2392,4.3595,0;-.8675,.4975,0;-9.5998,.0599,0;-7.2454,4.1466,0;-8.8306,3.4412,0;;-10.1902,-.7473,0;-7.8316,3.33,0;.8675,.4975,0;-9.7917,-1.6645,0;-4.3131,.8882,0;-4.3858,1.887,0;.8675,1.5027,0;-8.7927,-1.7756,0;-5.2402,.5134,0;-.8675,1.5027,0;-8.6008,-.0513,0;-5.3577,2.1289,0;1.2132,2.441,0;-7.2275,-2.5585,0;-4.4151,-1.0299,0;-1.8771,7.3431,0;-.9504,7.7188,0;-2.8038,6.9673,0;-3.8685,5.6012,0;-4.0065,4.6107,0;-7.7792,6.8105,0;-10.0689,3.8013,0;-1.4629,-1.1481,0;-11.1695,.8336,0;1.5589,3.3794,0;-.0237,8.0946,0;-3.7306,6.5916,0;0,2.0104,0;-8.1921,-.9696,0;-5.888,1.2757,0;-6.4174,4.7072,0;1.1236,-1.3417,0;-11.6479,-1.7156,0;2.5912,.7997,0;-9.682,-3.411,0;-6.3332,-3.0059,0;-3.9437,-1.9118,0;-8.7157,1.6949,0;-6.2573,2.5657,0;-2.5903,1.1954,0;-4.1444,3.6203,0;-9.0981,5.3865,0;-8.5115,5.6475,0;-7.169,5.1863,0;-9.5858,4.72,0;-1.36,.5838,0;-9.4596,.5398,0;-6.8967,3.7882,0;-9.316,3.3213,0;-.321,-.3833,0;-10.5357,-.3858,0;-7.9704,2.8497,0;1.0376,.0273,0;-10.2778,-1.7815,0;-4.1748,.4077,0;-3.8861,1.8706,0;1.3597,1.4149,0;-8.9344,-2.2551,0;-5.6535,.232,0;-1.0404,1.9719,0;-8.1154,.0686,0;-5.1873,2.5989,0;1.6824,2.2682,0;.744,2.6139,0;-7.0039,-2.1113,0;-7.4512,-3.0057,0;-4.8561,-1.2657,0;-3.9742,-.7942,0;-1.6892,6.8797,0;-2.065,7.8065,0;-1.1383,8.1822,0;-.7625,7.2555,0;-2.616,6.504,0;-2.9917,7.4307,0;-4.3637,5.6701,0;-3.3733,5.5322,0;-3.5112,4.5417,0;-4.5017,4.6797,0;-8.229,7.0289,0;-7.3652,7.0908,0;-10.0346,3.3025,0;-10.5181,4.021,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-11.5852,.5557,0;-11.2023,1.3325,0;2.0517,3.4643,0;1.239,3.7637,0;.0453,8.5898,0;.3707,7.7872,0;-4.1249,6.8989,0;-6.4531,5.2059,0;.9521,-1.8113,0;-12.0957,-1.4933,0;2.9122,.4164,0;-10.0984,-3.6877,0;-5.9159,-2.7304,0;-4.2077,-2.3365,0;

Duplicates DB04717_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p0.sdf

Formula	C₂₈H₅₇N₇O₁₄
MW	715.8
InChIKey	FJVLHNJZMYGVLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	19
ONatoms	21
HB_Donor	14
HB_Acceptor	7
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-8.42
logP	-4.3063
PSA	374.37
MR	163.028
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-582.72475
PM7_Total_Energy_ev	-9644.87811
PM7_Electronic_Energy_ev	-121293.62468
PM7_Dipole_Debye	6.79998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	589.77
PM7_COSMO_Volue_cubic_ang	859.84
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	10.159
PM7_Global_Hardness_ev	5.0795
PM7_Global_Softness_ev	0.1968697706467172
PM7_Chemical_Potential_ev	-4.0165
PM7_Electronigativity_ev	4.0165
PM7_Back_Donation_Energy_ev	-1.269875
PM7_Electrophilicity_ev	1.5879783689339502
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(2~{R},3~{R},4~{R},5~{S})-4-[2-(3-aminopropylamino)ethoxy]-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)OCCNCCCN)O)N
Canonical_SMILES	NCCCNCCO[C@H]1[C@@H](O[C@@H]([C@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N
InChI	1/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2
InChI_3D	1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1
AuxInfo	1/0/N:24,25,26,27,28,1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,7,13,10,14,18,19,20,34,33,29,30,31,32,35,44,45,39,42,43,40,41,49,36,37,38,46,48,47/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;;s24;s24;;s27;s2;s3;s4;s5;s21;s25;s26s27;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s22;s23;s7s19;s10s20;s13s18;s14s28;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;s41;s42;s43;s44;s45;/rC:-8.6489,5.1668,0;-7.6541,5.0649,0;-9.2392,4.3595,0;-.8675,.4975,0;-9.5998,.0599,0;-7.2454,4.1466,0;-8.8306,3.4412,0;;-10.1902,-.7473,0;-7.8316,3.33,0;.8675,.4975,0;-9.7917,-1.6645,0;-4.3131,.8882,0;-4.3858,1.887,0;.8675,1.5027,0;-8.7927,-1.7756,0;-5.2402,.5134,0;-.8675,1.5027,0;-8.6008,-.0513,0;-5.3577,2.1289,0;1.2132,2.441,0;-7.2275,-2.5585,0;-4.4151,-1.0299,0;-1.8771,7.3431,0;-.9504,7.7188,0;-2.8038,6.9673,0;-3.8685,5.6012,0;-4.0065,4.6107,0;-7.7792,6.8105,0;-10.0689,3.8013,0;-1.4629,-1.1481,0;-11.1695,.8336,0;1.5589,3.3794,0;-.0237,8.0946,0;-3.7306,6.5916,0;0,2.0104,0;-8.1921,-.9696,0;-5.888,1.2757,0;-6.4174,4.7072,0;1.1236,-1.3417,0;-11.6479,-1.7156,0;2.5912,.7997,0;-9.682,-3.411,0;-6.3332,-3.0059,0;-3.9437,-1.9118,0;-8.7157,1.6949,0;-6.2573,2.5657,0;-2.5903,1.1954,0;-4.1444,3.6203,0;-9.0981,5.3865,0;-8.5115,5.6475,0;-7.169,5.1863,0;-9.5858,4.72,0;-1.36,.5838,0;-9.4596,.5398,0;-6.8967,3.7882,0;-9.316,3.3213,0;-.321,-.3833,0;-10.5357,-.3858,0;-7.9704,2.8497,0;1.0376,.0273,0;-10.2778,-1.7815,0;-4.1748,.4077,0;-3.8861,1.8706,0;1.3597,1.4149,0;-8.9344,-2.2551,0;-5.6535,.232,0;-1.0404,1.9719,0;-8.1154,.0686,0;-5.1873,2.5989,0;1.6824,2.2682,0;.744,2.6139,0;-7.0039,-2.1113,0;-7.4512,-3.0057,0;-4.8561,-1.2657,0;-3.9742,-.7942,0;-1.6892,6.8797,0;-2.065,7.8065,0;-1.1383,8.1822,0;-.7625,7.2555,0;-2.616,6.504,0;-2.9917,7.4307,0;-4.3637,5.6701,0;-3.3733,5.5322,0;-3.5112,4.5417,0;-4.5017,4.6797,0;-8.229,7.0289,0;-7.3652,7.0908,0;-10.0346,3.3025,0;-10.5181,4.021,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-11.5852,.5557,0;-11.2023,1.3325,0;2.0517,3.4643,0;1.239,3.7637,0;.0453,8.5898,0;.3707,7.7872,0;-4.1249,6.8989,0;-6.4531,5.2059,0;.9521,-1.8113,0;-12.0957,-1.4933,0;2.9122,.4164,0;-10.0984,-3.6877,0;-5.9159,-2.7304,0;-4.2077,-2.3365,0;
Duplicates	DB04717_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p0.sdf