CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01421_p0 (1597)

Formula C₂₃H₄₅N₅O₁₄

MW 615.63

InChIKey UOZODPSAJZTQNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 13

HB_Acceptor 8

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.39

logP -5.3602

PSA 347.32

MR 133.56

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -579.27452

PM7_Total_Energy_ev -8496.58397

PM7_Electronic_Energy_ev -95908.0867

PM7_Dipole_Debye 5.86465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev 0.956

PM7_COSMO_Area_square_ang 498.91

PM7_COSMO_Volue_cubic_ang 709.59

PM7_Electron_Affinity_ev -0.956

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 10.383

PM7_Global_Hardness_ev 5.1915

PM7_Global_Softness_ev 0.19262255610131945

PM7_Chemical_Potential_ev -4.2355

PM7_Electronigativity_ev 4.2355

PM7_Back_Donation_Energy_ev -1.297875

PM7_Electrophilicity_ev 1.7277723442165078

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(2~{R},3~{S},4~{R},5~{S})-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]-4-hydroxy-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)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)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/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2

InChI_3D 1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

AuxInfo 1/0/N:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,28,24,25,26,27,38,39,32,35,36,33,34,37,29,30,31,40,42,41/rA:87cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;s2;s3;s4;s5;s21;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s22;s23;s7s19;s10s20;s13s18;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;s32;s33;s34;s35;s36;s37;s38;s39;/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;-7.7792,6.8105,0;-10.0689,3.8013,0;-1.4629,-1.1481,0;-11.1695,.8336,0;1.5589,3.3794,0;0,2.0104,0;-8.1921,-.9696,0;-5.888,1.2757,0;-5.7963,5.1277,0;1.1236,-1.3417,0;-11.6479,-1.7156,0;2.5912,.7997,0;-9.682,-3.411,0;-4.1444,3.6203,0;-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;-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;-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;-5.3466,4.9093,0;.9521,-1.8113,0;-12.0957,-1.4933,0;2.9122,.4164,0;-10.0984,-3.6877,0;-3.681,3.8082,0;-5.9159,-2.7304,0;-4.2077,-2.3365,0;

Duplicates DB01421_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p0.sdf

Formula	C₂₃H₄₅N₅O₁₄
MW	615.63
InChIKey	UOZODPSAJZTQNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	13
HB_Acceptor	8
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.39
logP	-5.3602
PSA	347.32
MR	133.56
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-579.27452
PM7_Total_Energy_ev	-8496.58397
PM7_Electronic_Energy_ev	-95908.0867
PM7_Dipole_Debye	5.86465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	0.956
PM7_COSMO_Area_square_ang	498.91
PM7_COSMO_Volue_cubic_ang	709.59
PM7_Electron_Affinity_ev	-0.956
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	10.383
PM7_Global_Hardness_ev	5.1915
PM7_Global_Softness_ev	0.19262255610131945
PM7_Chemical_Potential_ev	-4.2355
PM7_Electronigativity_ev	4.2355
PM7_Back_Donation_Energy_ev	-1.297875
PM7_Electrophilicity_ev	1.7277723442165078
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{R})-5-amino-2-(aminomethyl)-6-[(2~{R},3~{S},4~{R},5~{S})-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]-4-hydroxy-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)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)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/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2
InChI_3D	1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
AuxInfo	1/0/N:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,28,24,25,26,27,38,39,32,35,36,33,34,37,29,30,31,40,42,41/rA:87cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;s2;s3;s4;s5;s21;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s22;s23;s7s19;s10s20;s13s18;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;s32;s33;s34;s35;s36;s37;s38;s39;/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;-7.7792,6.8105,0;-10.0689,3.8013,0;-1.4629,-1.1481,0;-11.1695,.8336,0;1.5589,3.3794,0;0,2.0104,0;-8.1921,-.9696,0;-5.888,1.2757,0;-5.7963,5.1277,0;1.1236,-1.3417,0;-11.6479,-1.7156,0;2.5912,.7997,0;-9.682,-3.411,0;-4.1444,3.6203,0;-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;-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;-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;-5.3466,4.9093,0;.9521,-1.8113,0;-12.0957,-1.4933,0;2.9122,.4164,0;-10.0984,-3.6877,0;-3.681,3.8082,0;-5.9159,-2.7304,0;-4.2077,-2.3365,0;
Duplicates	DB01421_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p0.sdf