CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01421_p7 (1598)

Formula C₂₃H₅₀N₅O₁₄

MW 620.67

InChIKey UOZODPSAJZTQNH-XQOQGROSNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 13

HB_Acceptor 8

OpenEye_HB_Donors 23

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.73

logP -12.4457

PSA 355.42

MR 139.849

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 539.45505

PM7_Total_Energy_ev -8514.78391

PM7_Electronic_Energy_ev -94945.22572

PM7_Dipole_Debye 13.82616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -21.636

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 540.31

PM7_COSMO_Volue_cubic_ang 703.48

PM7_Electron_Affinity_ev -0.956

PM7_Ionization_Energy_ev -10.196

PM7_Energy_Gap_ev 10.196

PM7_Global_Hardness_ev 5.098

PM7_Global_Softness_ev 0.19615535504119264

PM7_Chemical_Potential_ev -4.2355

PM7_Electronigativity_ev 4.2355

PM7_Back_Donation_Energy_ev -1.2745

PM7_Electrophilicity_ev 1.7594605972930561

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

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]

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

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/p+5/fC23H50N5O14/h24-28H/q+5

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/p+5/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

AuxInfo 1/1/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/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;s26;s27;s28;/rC:-6.4976,5.1026,0;-5.5027,5.0007,0;-7.0879,4.2953,0;-.8675,.4975,0;-7.4485,-.0043,0;-5.094,4.0824,0;-6.6792,3.377,0;;-8.0388,-.8115,0;-5.6802,3.2658,0;.8675,.4975,0;-7.6403,-1.7287,0;-2.8364,1.1515,0;-2.9091,2.1504,0;.8675,1.5027,0;-6.6413,-1.8398,0;-3.7635,.7767,0;-.8675,1.5027,0;-6.4494,-.1155,0;-3.8811,2.3923,0;1.4725,3.1448,0;-5.0762,-2.6227,0;-2.9384,-.7666,0;-5.5742,5.9982,0;-7.9175,3.7371,0;-1.4629,-1.1481,0;-9.0182,.7694,0;1.8182,4.0831,0;0,2.0104,0;-6.0408,-1.0338,0;-4.4113,1.539,0;-3.645,5.0635,0;1.1236,-1.3417,0;-9.4965,-1.7798,0;2.5912,.7997,0;-7.5306,-3.4752,0;-2.6677,3.8837,0;-4.1818,-3.0701,0;-2.467,-1.6485,0;-6.5643,1.6307,0;-4.7806,2.829,0;-1.852,1.3271,0;-6.9467,5.3223,0;-6.3601,5.5833,0;-5.0177,5.1221,0;-7.4344,4.6558,0;-1.36,.5838,0;-7.3082,.4756,0;-4.7454,3.724,0;-7.1646,3.2571,0;-.321,-.3833,0;-8.3843,-.45,0;-5.819,2.7855,0;1.0376,.0273,0;-8.1264,-1.8457,0;-2.6981,.6711,0;-2.4094,2.134,0;1.3597,1.4149,0;-6.783,-2.3193,0;-4.1768,.4954,0;-1.0404,1.9719,0;-5.964,.0044,0;-3.7106,2.8623,0;1.9417,2.9719,0;1.0033,3.3177,0;-4.8525,-2.1755,0;-5.2999,-3.0699,0;-3.3794,-1.0023,0;-2.4975,-.5308,0;-5.0755,6.0339,0;-6.0729,5.9624,0;-7.6384,3.3223,0;-8.1967,4.152,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-9.2392,.3209,0;-8.7971,1.2178,0;2.2874,3.9103,0;1.349,4.256,0;-3.1952,4.8451,0;.9521,-1.8113,0;-9.9444,-1.5575,0;2.9122,.4164,0;-7.9471,-3.7519,0;-2.2044,4.0715,0;-3.7645,-2.7947,0;-2.731,-2.0731,0;-5.61,6.4969,0;-8.3324,3.458,0;-1.933,-.978,0;-9.4666,.9904,0;1.9911,4.5523,0;

Duplicates DB01421_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p7.sdf

Formula	C₂₃H₅₀N₅O₁₄
MW	620.67
InChIKey	UOZODPSAJZTQNH-XQOQGROSNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	13
HB_Acceptor	8
OpenEye_HB_Donors	23
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.73
logP	-12.4457
PSA	355.42
MR	139.849
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	539.45505
PM7_Total_Energy_ev	-8514.78391
PM7_Electronic_Energy_ev	-94945.22572
PM7_Dipole_Debye	13.82616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-21.636
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	540.31
PM7_COSMO_Volue_cubic_ang	703.48
PM7_Electron_Affinity_ev	-0.956
PM7_Ionization_Energy_ev	-10.196
PM7_Energy_Gap_ev	10.196
PM7_Global_Hardness_ev	5.098
PM7_Global_Softness_ev	0.19615535504119264
PM7_Chemical_Potential_ev	-4.2355
PM7_Electronigativity_ev	4.2355
PM7_Back_Donation_Energy_ev	-1.2745
PM7_Electrophilicity_ev	1.7594605972930561
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
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/p+5/fC23H50N5O14/h24-28H/q+5
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/p+5/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
AuxInfo	1/1/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/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;s26;s27;s28;/rC:-6.4976,5.1026,0;-5.5027,5.0007,0;-7.0879,4.2953,0;-.8675,.4975,0;-7.4485,-.0043,0;-5.094,4.0824,0;-6.6792,3.377,0;;-8.0388,-.8115,0;-5.6802,3.2658,0;.8675,.4975,0;-7.6403,-1.7287,0;-2.8364,1.1515,0;-2.9091,2.1504,0;.8675,1.5027,0;-6.6413,-1.8398,0;-3.7635,.7767,0;-.8675,1.5027,0;-6.4494,-.1155,0;-3.8811,2.3923,0;1.4725,3.1448,0;-5.0762,-2.6227,0;-2.9384,-.7666,0;-5.5742,5.9982,0;-7.9175,3.7371,0;-1.4629,-1.1481,0;-9.0182,.7694,0;1.8182,4.0831,0;0,2.0104,0;-6.0408,-1.0338,0;-4.4113,1.539,0;-3.645,5.0635,0;1.1236,-1.3417,0;-9.4965,-1.7798,0;2.5912,.7997,0;-7.5306,-3.4752,0;-2.6677,3.8837,0;-4.1818,-3.0701,0;-2.467,-1.6485,0;-6.5643,1.6307,0;-4.7806,2.829,0;-1.852,1.3271,0;-6.9467,5.3223,0;-6.3601,5.5833,0;-5.0177,5.1221,0;-7.4344,4.6558,0;-1.36,.5838,0;-7.3082,.4756,0;-4.7454,3.724,0;-7.1646,3.2571,0;-.321,-.3833,0;-8.3843,-.45,0;-5.819,2.7855,0;1.0376,.0273,0;-8.1264,-1.8457,0;-2.6981,.6711,0;-2.4094,2.134,0;1.3597,1.4149,0;-6.783,-2.3193,0;-4.1768,.4954,0;-1.0404,1.9719,0;-5.964,.0044,0;-3.7106,2.8623,0;1.9417,2.9719,0;1.0033,3.3177,0;-4.8525,-2.1755,0;-5.2999,-3.0699,0;-3.3794,-1.0023,0;-2.4975,-.5308,0;-5.0755,6.0339,0;-6.0729,5.9624,0;-7.6384,3.3223,0;-8.1967,4.152,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-9.2392,.3209,0;-8.7971,1.2178,0;2.2874,3.9103,0;1.349,4.256,0;-3.1952,4.8451,0;.9521,-1.8113,0;-9.9444,-1.5575,0;2.9122,.4164,0;-7.9471,-3.7519,0;-2.2044,4.0715,0;-3.7645,-2.7947,0;-2.731,-2.0731,0;-5.61,6.4969,0;-8.3324,3.458,0;-1.933,-.978,0;-9.4666,.9904,0;1.9911,4.5523,0;
Duplicates	DB01421_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01421_p7.sdf