CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00452_p7 (467)

Formula C₂₃H₅₂N₆O₁₃

MW 620.7

InChIKey PGBHMTALBVVCIT-NDZFMDGHNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 13

HB_Acceptor 7

OpenEye_HB_Donors 25

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -9.18

logP -13.1961

PSA 362.83

MR 142.652

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 947.42818

PM7_Total_Energy_ev -8416.89676

PM7_Electronic_Energy_ev -94406.19201

PM7_Dipole_Debye 16.75022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.973

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 552.6

PM7_COSMO_Volue_cubic_ang 715.77

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev -8.958

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 1.9785778075463274

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

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])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](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]

InChI 1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/fC23H52N6O13/h24-29H/q+6

InChI_3D 1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/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:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,28,29,24,25,26,27,39,33,36,37,34,35,38,30,31,32,40,42,41/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s23;s7s18;s10s20;s13s19;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;s33;s34;s35;s36;s37;s38;s39;s24;s25;s26;s27;s28;s29;/rC:-4.5715,1.1412,0;-4.5803,2.1412,0;-3.704,.6438,0;-.8675,.4975,0;-.6173,7.246,0;-3.7128,2.6489,0;-2.8364,1.1515,0;;-.2188,8.1632,0;-2.8364,2.1567,0;.8675,.4975,0;-.8092,8.9703,0;-1.0496,5.2168,0;-2.0343,5.0341,0;.8675,1.5027,0;-1.8082,8.8592,0;-.5746,4.3369,0;-.8675,1.5027,0;-1.6163,7.1348,0;-2.1672,4.0414,0;1.2132,2.441,0;-2.779,9.099,0;.868,5.3275,0;-6.3013,1.8238,0;-3.0574,-.1191,0;-1.4629,-1.1481,0;.3549,7.0119,0;1.5589,3.3794,0;-3.7498,9.3388,0;0,2.0104,0;-2.2168,7.9409,0;-1.2605,3.6087,0;-4.8482,3.9806,0;1.1236,-1.3417,0;.9904,9.4282,0;2.5912,.7997,0;-1.3001,10.6501,0;-3.7836,5.0824,0;1.6924,5.8936,0;-1.852,1.3271,0;-2.5018,3.099,0;-1.333,6.1758,0;-4.7402,.6705,0;-5.0645,1.2247,0;-4.7546,2.6099,0;-4.0238,.2595,0;-1.36,.5838,0;-.6487,6.747,0;-3.3952,3.0351,0;-2.6636,.6824,0;-.321,-.3833,0;.1977,7.8865,0;-2.3437,2.0718,0;1.0376,.0273,0;-.3607,9.1914,0;-.5873,5.4074,0;-2.0732,5.5326,0;1.3597,1.4149,0;-1.7754,9.3581,0;-.2492,3.9572,0;-1.0404,1.9719,0;-2.0635,6.9111,0;-2.6532,4.1589,0;1.6824,2.2682,0;.744,2.6139,0;-2.6591,9.5844,0;-2.8989,8.6136,0;1.1511,4.9154,0;.585,5.7397,0;-6.2106,1.3321,0;-6.392,2.3155,0;-2.676,.2042,0;-3.4388,-.4423,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.472,7.498,0;.841,6.8948,0;2.0281,3.2065,0;1.0898,3.5522,0;-3.6299,9.8243,0;-3.8697,8.8534,0;-4.6809,4.4518,0;.9521,-1.8113,0;1.4762,9.3098,0;2.9122,.4164,0;-.9547,11.0115,0;-4.0216,5.5221,0;2.1436,5.6782,0;-6.793,1.7332,0;-2.7341,-.5005,0;-1.933,-.978,0;.2378,6.5258,0;1.7318,3.8486,0;-4.2352,9.4588,0;

Duplicates DB00452_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p7.sdf

Formula	C₂₃H₅₂N₆O₁₃
MW	620.7
InChIKey	PGBHMTALBVVCIT-NDZFMDGHNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	13
HB_Acceptor	7
OpenEye_HB_Donors	25
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-9.18
logP	-13.1961
PSA	362.83
MR	142.652
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	947.42818
PM7_Total_Energy_ev	-8416.89676
PM7_Electronic_Energy_ev	-94406.19201
PM7_Dipole_Debye	16.75022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.973
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	552.6
PM7_COSMO_Volue_cubic_ang	715.77
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	-8.958
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	1.9785778075463274
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-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-4-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C[NH3+])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](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
InChI	1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/fC23H52N6O13/h24-29H/q+6
InChI_3D	1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/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:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,28,29,24,25,26,27,39,33,36,37,34,35,38,30,31,32,40,42,41/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s23;s7s18;s10s20;s13s19;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;s33;s34;s35;s36;s37;s38;s39;s24;s25;s26;s27;s28;s29;/rC:-4.5715,1.1412,0;-4.5803,2.1412,0;-3.704,.6438,0;-.8675,.4975,0;-.6173,7.246,0;-3.7128,2.6489,0;-2.8364,1.1515,0;;-.2188,8.1632,0;-2.8364,2.1567,0;.8675,.4975,0;-.8092,8.9703,0;-1.0496,5.2168,0;-2.0343,5.0341,0;.8675,1.5027,0;-1.8082,8.8592,0;-.5746,4.3369,0;-.8675,1.5027,0;-1.6163,7.1348,0;-2.1672,4.0414,0;1.2132,2.441,0;-2.779,9.099,0;.868,5.3275,0;-6.3013,1.8238,0;-3.0574,-.1191,0;-1.4629,-1.1481,0;.3549,7.0119,0;1.5589,3.3794,0;-3.7498,9.3388,0;0,2.0104,0;-2.2168,7.9409,0;-1.2605,3.6087,0;-4.8482,3.9806,0;1.1236,-1.3417,0;.9904,9.4282,0;2.5912,.7997,0;-1.3001,10.6501,0;-3.7836,5.0824,0;1.6924,5.8936,0;-1.852,1.3271,0;-2.5018,3.099,0;-1.333,6.1758,0;-4.7402,.6705,0;-5.0645,1.2247,0;-4.7546,2.6099,0;-4.0238,.2595,0;-1.36,.5838,0;-.6487,6.747,0;-3.3952,3.0351,0;-2.6636,.6824,0;-.321,-.3833,0;.1977,7.8865,0;-2.3437,2.0718,0;1.0376,.0273,0;-.3607,9.1914,0;-.5873,5.4074,0;-2.0732,5.5326,0;1.3597,1.4149,0;-1.7754,9.3581,0;-.2492,3.9572,0;-1.0404,1.9719,0;-2.0635,6.9111,0;-2.6532,4.1589,0;1.6824,2.2682,0;.744,2.6139,0;-2.6591,9.5844,0;-2.8989,8.6136,0;1.1511,4.9154,0;.585,5.7397,0;-6.2106,1.3321,0;-6.392,2.3155,0;-2.676,.2042,0;-3.4388,-.4423,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.472,7.498,0;.841,6.8948,0;2.0281,3.2065,0;1.0898,3.5522,0;-3.6299,9.8243,0;-3.8697,8.8534,0;-4.6809,4.4518,0;.9521,-1.8113,0;1.4762,9.3098,0;2.9122,.4164,0;-.9547,11.0115,0;-4.0216,5.5221,0;2.1436,5.6782,0;-6.793,1.7332,0;-2.7341,-.5005,0;-1.933,-.978,0;.2378,6.5258,0;1.7318,3.8486,0;-4.2352,9.4588,0;
Duplicates	DB00452_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00452_p7.sdf