CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03779_p7 (4063)

Formula C₁₂H₂₄NO₁₀

MW 342.32

InChIKey HEPUIGACZYVUCD-SWMXAFDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.92

logP -6.7608

PSA 207.94

MR 70.9995

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.04796

PM7_Total_Energy_ev -4930.67756

PM7_Electronic_Energy_ev -38601.92903

PM7_Dipole_Debye 9.22552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.789

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 308.68

PM7_COSMO_Volue_cubic_ang 383.08

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 12.789

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -8.3265

PM7_Electronigativity_ev 8.3265

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 7.768134705882353

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{R},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]ammonium

SMILES C1(C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)[NH3+]

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

InChI 1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/fC12H24NO10/h13H/q+1

InChI_3D 1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/1/N:12,10,1,9,2,3,4,5,6,7,8,11,13,22,21,15,16,17,18,19,20,14,23/E:(7,8)(9,10)(18,19)(20,21)/F:m/E:m/rA:47cCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2;s9;s1;s10;s1;s10s11;s2;s3;s4;s5;s6;s7;s9;s12;s8s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s13;/rC:-.8675,.4975,0;;-6.0542,1.8934,0;-5.1896,2.3959,0;-6.0571,.8933,0;-4.3191,1.8933,0;-5.1866,.3907,0;-4.3131,.8882,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;-7.7779,1.5911,0;-6.3171,3.7343,0;-6.6572,-.7506,0;-3.7238,3.5389,0;-4.5468,-.3778,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-6.2256,2.363,0;-4.8686,2.7792,0;-6.5493,.9811,0;-3.8263,1.8084,0;-5.5087,.0083,0;-4.143,.418,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;-8.0989,1.9745,0;-6.147,4.2045,0;-7.1497,-.8369,0;-3.2315,3.6267,0;-4.7196,-.847,0;2.9122,.4164,0;1.4983,4.4674,0;-1.933,-.978,0;

Duplicates DB03779_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03779_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03779_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03779_p7.sdf

Formula	C₁₂H₂₄NO₁₀
MW	342.32
InChIKey	HEPUIGACZYVUCD-SWMXAFDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.92
logP	-6.7608
PSA	207.94
MR	70.9995
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.04796
PM7_Total_Energy_ev	-4930.67756
PM7_Electronic_Energy_ev	-38601.92903
PM7_Dipole_Debye	9.22552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.789
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	308.68
PM7_COSMO_Volue_cubic_ang	383.08
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	12.789
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-8.3265
PM7_Electronigativity_ev	8.3265
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	7.768134705882353
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{R},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/fC12H24NO10/h13H/q+1
InChI_3D	1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/1/N:12,10,1,9,2,3,4,5,6,7,8,11,13,22,21,15,16,17,18,19,20,14,23/E:(7,8)(9,10)(18,19)(20,21)/F:m/E:m/rA:47cCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2;s9;s1;s10;s1;s10s11;s2;s3;s4;s5;s6;s7;s9;s12;s8s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s13;/rC:-.8675,.4975,0;;-6.0542,1.8934,0;-5.1896,2.3959,0;-6.0571,.8933,0;-4.3191,1.8933,0;-5.1866,.3907,0;-4.3131,.8882,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;-7.7779,1.5911,0;-6.3171,3.7343,0;-6.6572,-.7506,0;-3.7238,3.5389,0;-4.5468,-.3778,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-6.2256,2.363,0;-4.8686,2.7792,0;-6.5493,.9811,0;-3.8263,1.8084,0;-5.5087,.0083,0;-4.143,.418,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;-8.0989,1.9745,0;-6.147,4.2045,0;-7.1497,-.8369,0;-3.2315,3.6267,0;-4.7196,-.847,0;2.9122,.4164,0;1.4983,4.4674,0;-1.933,-.978,0;
Duplicates	DB03779_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03779_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03779_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03779_p7.sdf