CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03615_p7 (3897)

Formula C₁₇H₃₈N₄O₁₀

MW 458.51

InChIKey NSKGQURZWSPSBC-VMHJKFQJNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.43

logP -9.5195

PSA 268.86

MR 104.662

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 454.11742

PM7_Total_Energy_ev -6259.57178

PM7_Electronic_Energy_ev -61670.68195

PM7_Dipole_Debye 27.88822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.583

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 405.57

PM7_COSMO_Volue_cubic_ang 518.92

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev -8.388

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.2243777122079162

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})-3,4-dihydroxy-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)O)O)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]

InChI 1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/fC17H38N4O10/h18-21H/q+4

InChI_3D 1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1

AuxInfo 1/1/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,21,18,19,20,29,24,26,27,25,28,22,23,30,31/F:m/rA:69cCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;s16;s12s14;s13s15;s5;s7;s9;s10;s11;s17;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s18;s19;s20;s21;/rC:-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-4.3131,1.8933,0;.8675,.4975,0;-2.2753,5.6602,0;-3.26,5.4775,0;.8675,1.5027,0;-1.8003,4.7803,0;-.8675,1.5027,0;-3.3929,4.4848,0;1.4725,3.1448,0;-.3577,5.7709,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;1.8182,4.0831,0;0,2.0104,0;-2.4863,4.0521,0;-6.3249,3.7172,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.7712,7.3385,0;-5.0093,5.5257,0;.4666,6.337,0;-2.5903,1.1954,0;-3.7275,3.5424,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-3.8204,1.8084,0;1.0376,.0273,0;-1.8131,5.8508,0;-3.2989,5.976,0;1.3597,1.4149,0;-1.475,4.4006,0;-1.0404,1.9719,0;-3.8789,4.6022,0;1.9417,2.9719,0;1.0033,3.3177,0;-.6407,6.1831,0;-.0747,5.3588,0;-7.6873,1.0687,0;-7.8687,2.0522,0;-3.6678,-.6313,0;-4.4306,-1.2779,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.2874,3.9103,0;1.349,4.256,0;-6.1576,4.1884,0;.9521,-1.8113,0;2.9122,.4164,0;-2.4268,7.7009,0;-5.2473,5.9655,0;.4276,6.8355,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;1.9911,4.5523,0;

Duplicates DB03615_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p7.sdf

Formula	C₁₇H₃₈N₄O₁₀
MW	458.51
InChIKey	NSKGQURZWSPSBC-VMHJKFQJNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.43
logP	-9.5195
PSA	268.86
MR	104.662
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	454.11742
PM7_Total_Energy_ev	-6259.57178
PM7_Electronic_Energy_ev	-61670.68195
PM7_Dipole_Debye	27.88822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.583
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	405.57
PM7_COSMO_Volue_cubic_ang	518.92
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	-8.388
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.2243777122079162
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})-3,4-dihydroxy-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)O)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]
InChI	1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/fC17H38N4O10/h18-21H/q+4
InChI_3D	1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
AuxInfo	1/1/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,21,18,19,20,29,24,26,27,25,28,22,23,30,31/F:m/rA:69cCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;s16;s12s14;s13s15;s5;s7;s9;s10;s11;s17;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s18;s19;s20;s21;/rC:-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-4.3131,1.8933,0;.8675,.4975,0;-2.2753,5.6602,0;-3.26,5.4775,0;.8675,1.5027,0;-1.8003,4.7803,0;-.8675,1.5027,0;-3.3929,4.4848,0;1.4725,3.1448,0;-.3577,5.7709,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;1.8182,4.0831,0;0,2.0104,0;-2.4863,4.0521,0;-6.3249,3.7172,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.7712,7.3385,0;-5.0093,5.5257,0;.4666,6.337,0;-2.5903,1.1954,0;-3.7275,3.5424,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-3.8204,1.8084,0;1.0376,.0273,0;-1.8131,5.8508,0;-3.2989,5.976,0;1.3597,1.4149,0;-1.475,4.4006,0;-1.0404,1.9719,0;-3.8789,4.6022,0;1.9417,2.9719,0;1.0033,3.3177,0;-.6407,6.1831,0;-.0747,5.3588,0;-7.6873,1.0687,0;-7.8687,2.0522,0;-3.6678,-.6313,0;-4.4306,-1.2779,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.2874,3.9103,0;1.349,4.256,0;-6.1576,4.1884,0;.9521,-1.8113,0;2.9122,.4164,0;-2.4268,7.7009,0;-5.2473,5.9655,0;.4276,6.8355,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;1.9911,4.5523,0;
Duplicates	DB03615_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03615_p7.sdf