CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04717_p7 (5046)

Formula C₂₈H₆₄N₇O₁₄

MW 722.85

InChIKey FJVLHNJZMYGVLT-OTMBASEXNA-U

Entry_Date 2023-09-01

Net_Charge 7

Number_Atoms 113

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 116

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 19

ONatoms 21

HB_Donor 14

HB_Acceptor 7

OpenEye_HB_Donors 27

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -8.76

logP -14.226

PSA 388.67

MR 171.832

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1229.34214

PM7_Total_Energy_ev -9660.15232

PM7_Electronic_Energy_ev -117022.4597

PM7_Dipole_Debye 48.03406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -24.075

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 685.35

PM7_COSMO_Volue_cubic_ang 869.11

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev -9.257

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev -4.0165

PM7_Electronigativity_ev 4.0165

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 1.7427106243923518

OPENEYE_Name 2-[(2~{S},3~{R},4~{R},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azaniumyl)-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyethyl-(3-azaniumylpropyl)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+])OCC[NH2+]CCC[NH3+])O)[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCO[C@H]1[C@@H](O[C@@H]([C@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)CO)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/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/p+7/fC28H64N7O14/h29-35H/q+7

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/p+7/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1

AuxInfo 1/1/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/F:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;s32;s33;s34;s35;/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;-1.978,8.8359,0;-1.84,9.8263,0;-2.1159,7.8454,0;-2.3918,5.8645,0;-2.5298,4.8741,0;-5.5742,5.9982,0;-7.9175,3.7371,0;-1.4629,-1.1481,0;-9.0182,.7694,0;1.8182,4.0831,0;-1.702,10.8167,0;-2.2539,6.855,0;0,2.0104,0;-6.0408,-1.0338,0;-4.4113,1.539,0;-4.266,4.643,0;1.1236,-1.3417,0;-9.4965,-1.7798,0;2.5912,.7997,0;-7.5306,-3.4752,0;-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;-2.6677,3.8837,0;-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;-1.4827,8.7669,0;-2.4732,8.9048,0;-2.3352,9.8953,0;-1.3448,9.7573,0;-1.6207,7.7764,0;-2.6111,7.9144,0;-2.887,5.9335,0;-1.8966,5.7956,0;-2.0345,4.8051,0;-3.025,4.9431,0;-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;-2.1973,10.8857,0;-1.2068,10.7478,0;-1.7586,6.786,0;-4.3018,5.1417,0;.9521,-1.8113,0;-9.9444,-1.5575,0;2.9122,.4164,0;-7.9471,-3.7519,0;-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;-1.6331,11.3119,0;-2.7491,6.9239,0;

Duplicates DB04717_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p7.sdf

Formula	C₂₈H₆₄N₇O₁₄
MW	722.85
InChIKey	FJVLHNJZMYGVLT-OTMBASEXNA-U
Entry_Date	2023-09-01
Net_Charge	7
Number_Atoms	113
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	116
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	19
ONatoms	21
HB_Donor	14
HB_Acceptor	7
OpenEye_HB_Donors	27
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-8.76
logP	-14.226
PSA	388.67
MR	171.832
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1229.34214
PM7_Total_Energy_ev	-9660.15232
PM7_Electronic_Energy_ev	-117022.4597
PM7_Dipole_Debye	48.03406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-24.075
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	685.35
PM7_COSMO_Volue_cubic_ang	869.11
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	-9.257
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	-4.0165
PM7_Electronigativity_ev	4.0165
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	1.7427106243923518
OPENEYE_Name	2-[(2~{S},3~{R},4~{R},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azaniumyl)-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxyethyl-(3-azaniumylpropyl)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+])OCC[NH2+]CCC[NH3+])O)[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCO[C@H]1[C@@H](O[C@@H]([C@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)CO)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/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/p+7/fC28H64N7O14/h29-35H/q+7
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/p+7/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1
AuxInfo	1/1/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/F:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;s32;s33;s34;s35;/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;-1.978,8.8359,0;-1.84,9.8263,0;-2.1159,7.8454,0;-2.3918,5.8645,0;-2.5298,4.8741,0;-5.5742,5.9982,0;-7.9175,3.7371,0;-1.4629,-1.1481,0;-9.0182,.7694,0;1.8182,4.0831,0;-1.702,10.8167,0;-2.2539,6.855,0;0,2.0104,0;-6.0408,-1.0338,0;-4.4113,1.539,0;-4.266,4.643,0;1.1236,-1.3417,0;-9.4965,-1.7798,0;2.5912,.7997,0;-7.5306,-3.4752,0;-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;-2.6677,3.8837,0;-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;-1.4827,8.7669,0;-2.4732,8.9048,0;-2.3352,9.8953,0;-1.3448,9.7573,0;-1.6207,7.7764,0;-2.6111,7.9144,0;-2.887,5.9335,0;-1.8966,5.7956,0;-2.0345,4.8051,0;-3.025,4.9431,0;-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;-2.1973,10.8857,0;-1.2068,10.7478,0;-1.7586,6.786,0;-4.3018,5.1417,0;.9521,-1.8113,0;-9.9444,-1.5575,0;2.9122,.4164,0;-7.9471,-3.7519,0;-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;-1.6331,11.3119,0;-2.7491,6.9239,0;
Duplicates	DB04717_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04717_p7.sdf