CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02218_p7 (2472)

Formula C₁₃H₂₄NO₈

MW 322.33

InChIKey RBZIIHWPZWOIDU-HOYVHUIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.26

logP -5.2391

PSA 167.45

MR 73.18

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.89491

PM7_Total_Energy_ev -4462.92723

PM7_Electronic_Energy_ev -34113.40124

PM7_Dipole_Debye 3.49274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.628

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 310.21

PM7_COSMO_Volue_cubic_ang 363.39

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 13.628

PM7_Energy_Gap_ev 10.051

PM7_Global_Hardness_ev 5.0255

PM7_Global_Softness_ev 0.19898517560441747

PM7_Chemical_Potential_ev -8.6025

PM7_Electronigativity_ev 8.6025

PM7_Back_Donation_Energy_ev -1.256375

PM7_Electrophilicity_ev 7.362750596955527

OPENEYE_Name [(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-methyl-tetrahydropyran-3-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)O)O)O)O)O)O)CO

Canonical_SMILES OCC1=C[C@H]([NH2+][C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/p+1/fC13H24NO8/h14H/q+1

InChI_3D 1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/p+1/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1

AuxInfo 1/1/N:12,1,13,10,2,3,5,4,6,8,7,9,11,14,22,16,17,19,18,20,21,15/F:m/rA:46cCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s11;s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s14;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-5.3075,-1.9165,0;-1.4629,-1.1481,0;0,2.0104,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-6.1728,-1.4153,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-6.1721,-.9153,0;-.9927,-1.3182,0;

Duplicates DB02218_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p7.sdf

Formula	C₁₃H₂₄NO₈
MW	322.33
InChIKey	RBZIIHWPZWOIDU-HOYVHUIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.26
logP	-5.2391
PSA	167.45
MR	73.18
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.89491
PM7_Total_Energy_ev	-4462.92723
PM7_Electronic_Energy_ev	-34113.40124
PM7_Dipole_Debye	3.49274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.628
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	310.21
PM7_COSMO_Volue_cubic_ang	363.39
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	13.628
PM7_Energy_Gap_ev	10.051
PM7_Global_Hardness_ev	5.0255
PM7_Global_Softness_ev	0.19898517560441747
PM7_Chemical_Potential_ev	-8.6025
PM7_Electronigativity_ev	8.6025
PM7_Back_Donation_Energy_ev	-1.256375
PM7_Electrophilicity_ev	7.362750596955527
OPENEYE_Name	[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-methyl-tetrahydropyran-3-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)O)O)O)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H]([NH2+][C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/p+1/fC13H24NO8/h14H/q+1
InChI_3D	1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/p+1/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1
AuxInfo	1/1/N:12,1,13,10,2,3,5,4,6,8,7,9,11,14,22,16,17,19,18,20,21,15/F:m/rA:46cCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s11;s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s14;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-5.3075,-1.9165,0;-1.4629,-1.1481,0;0,2.0104,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-6.1728,-1.4153,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-6.1721,-.9153,0;-.9927,-1.3182,0;
Duplicates	DB02218_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02218_p7.sdf