CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04878_p7 (5235)

Formula C₁₀H₂₂NO₇

MW 268.29

InChIKey FZNCGRZWXLXZSZ-NNZHGIFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.63

logP -5.5186

PSA 158.22

MR 60.3

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.58943

PM7_Total_Energy_ev -3772.86544

PM7_Electronic_Energy_ev -26556.77576

PM7_Dipole_Debye 3.78764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.93

PM7_LUMO_Energy_ev -3.39

PM7_COSMO_Area_square_ang 266.33

PM7_COSMO_Volue_cubic_ang 311.3

PM7_Electron_Affinity_ev 3.39

PM7_Ionization_Energy_ev 13.93

PM7_Energy_Gap_ev 10.54

PM7_Global_Hardness_ev 5.27

PM7_Global_Softness_ev 0.18975332068311196

PM7_Chemical_Potential_ev -8.66

PM7_Electronigativity_ev 8.66

PM7_Back_Donation_Energy_ev -1.3175

PM7_Electrophilicity_ev 7.115332068311195

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl]-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES C1C(C(C(C(C1(CO)O)O)O)O)[NH2+]C(CO)CO

Canonical_SMILES OCC([NH2+][C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO

InChI 1/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/p+1/fC10H22NO7/h11H/q+1

InChI_3D 1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/p+1/t6-,7-,8+,9-,10-/m0/s1

AuxInfo 1/1/N:1,8,9,7,10,2,3,4,5,6,11,17,18,16,12,13,14,15/E:(2,3)(12,13)/F:m/E:m/rA:40cCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;;s8s9;s2s10;s3;s4;s5;s6;s7;s8;s9;s1;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-4.5612,1.1451,0;-3.7489,-.0126,0;-3.5762,.9724,0;-2.5912,.7997,0;-1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-5.5461,1.3178,0;-3.9216,-.9975,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.0376,.0273,0;.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.5099,3.0266,0;-.7451,3.6709,0;-4.6475,.6526,0;-4.4748,1.6376,0;-3.2564,-.0989,0;-4.2414,.0738,0;-3.4898,1.4649,0;-2.6776,.3072,0;-.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-5.8672,.9345,0;-4.3913,-1.169,0;-2.5049,1.2922,0;

Duplicates DB04878_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p7.sdf

Formula	C₁₀H₂₂NO₇
MW	268.29
InChIKey	FZNCGRZWXLXZSZ-NNZHGIFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.63
logP	-5.5186
PSA	158.22
MR	60.3
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.58943
PM7_Total_Energy_ev	-3772.86544
PM7_Electronic_Energy_ev	-26556.77576
PM7_Dipole_Debye	3.78764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.93
PM7_LUMO_Energy_ev	-3.39
PM7_COSMO_Area_square_ang	266.33
PM7_COSMO_Volue_cubic_ang	311.3
PM7_Electron_Affinity_ev	3.39
PM7_Ionization_Energy_ev	13.93
PM7_Energy_Gap_ev	10.54
PM7_Global_Hardness_ev	5.27
PM7_Global_Softness_ev	0.18975332068311196
PM7_Chemical_Potential_ev	-8.66
PM7_Electronigativity_ev	8.66
PM7_Back_Donation_Energy_ev	-1.3175
PM7_Electrophilicity_ev	7.115332068311195
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl]-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1(CO)O)O)O)O)[NH2+]C(CO)CO
Canonical_SMILES	OCC([NH2+][C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO
InChI	1/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/p+1/fC10H22NO7/h11H/q+1
InChI_3D	1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/p+1/t6-,7-,8+,9-,10-/m0/s1
AuxInfo	1/1/N:1,8,9,7,10,2,3,4,5,6,11,17,18,16,12,13,14,15/E:(2,3)(12,13)/F:m/E:m/rA:40cCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;;s8s9;s2s10;s3;s4;s5;s6;s7;s8;s9;s1;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-4.5612,1.1451,0;-3.7489,-.0126,0;-3.5762,.9724,0;-2.5912,.7997,0;-1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-5.5461,1.3178,0;-3.9216,-.9975,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.0376,.0273,0;.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.5099,3.0266,0;-.7451,3.6709,0;-4.6475,.6526,0;-4.4748,1.6376,0;-3.2564,-.0989,0;-4.2414,.0738,0;-3.4898,1.4649,0;-2.6776,.3072,0;-.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-5.8672,.9345,0;-4.3913,-1.169,0;-2.5049,1.2922,0;
Duplicates	DB04878_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p7.sdf