CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04164_p7 (4468)

Formula C₁₃H₁₈NO₈

MW 316.29

InChIKey ZGWNRGISVMYHTF-NTDCFGDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.56

logP -4.6991

PSA 161.13

MR 70.7824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.08758

PM7_Total_Energy_ev -4379.70968

PM7_Electronic_Energy_ev -31408.49029

PM7_Dipole_Debye 7.3672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.014

PM7_LUMO_Energy_ev -4.656

PM7_COSMO_Area_square_ang 305.93

PM7_COSMO_Volue_cubic_ang 353.41

PM7_Electron_Affinity_ev 4.656

PM7_Ionization_Energy_ev 13.014

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -8.835

PM7_Electronigativity_ev 8.835

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 9.339222900215363

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

SMILES C1=C(C(=O)C(C(C1[NH2+]C2C(=C)OC(C(C2O)O)O)O)O)C=O

Canonical_SMILES O=CC1=C[C@H]([NH2+][C@@H]2C(=C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H](C1=O)O)O

InChI 1/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/p+1/fC13H18NO8/h14H/q+1

InChI_3D 1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/p+1/t6-,7+,9-,10-,11-,12+,13-/m0/s1

AuxInfo 1/1/N:5,1,6,4,2,7,9,3,10,11,8,12,13,14,16,15,19,20,18,21,22,17/F:m/rA:40cCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;s1;s3;s4;s7s8;s9;s11;s12;s7s9;d3;d6;s4s13;s8;s10;s11;s12;s13;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s14;/rC:-2.9287,-2.2911,0;-3.7933,-2.7936,0;-3.7963,-3.7936,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.6593,-2.2936,0;-2.0582,-2.7937,0;-2.9258,-4.2963,0;-.8675,.4975,0;-2.0523,-3.7989,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;-4.663,-4.2923,0;-4.6593,-1.2936,0;0,2.0104,0;-1.8062,-5.6413,0;-.3295,-3.4916,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-2.9294,-1.7911,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-5.0924,-2.5436,0;-1.5655,-2.8786,0;-3.2479,-4.6786,0;-1.36,.5838,0;-1.8822,-4.269,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.933,-.978,0;-1.9791,-6.1105,0;-.0073,-3.874,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-.9927,-1.3182,0;

Duplicates DB04164_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p7.sdf

Formula	C₁₃H₁₈NO₈
MW	316.29
InChIKey	ZGWNRGISVMYHTF-NTDCFGDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.56
logP	-4.6991
PSA	161.13
MR	70.7824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.08758
PM7_Total_Energy_ev	-4379.70968
PM7_Electronic_Energy_ev	-31408.49029
PM7_Dipole_Debye	7.3672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.014
PM7_LUMO_Energy_ev	-4.656
PM7_COSMO_Area_square_ang	305.93
PM7_COSMO_Volue_cubic_ang	353.41
PM7_Electron_Affinity_ev	4.656
PM7_Ionization_Energy_ev	13.014
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-8.835
PM7_Electronigativity_ev	8.835
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	9.339222900215363
OPENEYE_Name	[(1~{S},5~{R},6~{S})-3-formyl-5,6-dihydroxy-4-oxo-cyclohex-2-en-1-yl]-[(3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-methylene-tetrahydropyran-3-yl]ammonium
SMILES	C1=C(C(=O)C(C(C1[NH2+]C2C(=C)OC(C(C2O)O)O)O)O)C=O
Canonical_SMILES	O=CC1=C[C@H]([NH2+][C@@H]2C(=C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H](C1=O)O)O
InChI	1/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/p+1/fC13H18NO8/h14H/q+1
InChI_3D	1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/p+1/t6-,7+,9-,10-,11-,12+,13-/m0/s1
AuxInfo	1/1/N:5,1,6,4,2,7,9,3,10,11,8,12,13,14,16,15,19,20,18,21,22,17/F:m/rA:40cCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;s1;s3;s4;s7s8;s9;s11;s12;s7s9;d3;d6;s4s13;s8;s10;s11;s12;s13;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s14;/rC:-2.9287,-2.2911,0;-3.7933,-2.7936,0;-3.7963,-3.7936,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.6593,-2.2936,0;-2.0582,-2.7937,0;-2.9258,-4.2963,0;-.8675,.4975,0;-2.0523,-3.7989,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;-4.663,-4.2923,0;-4.6593,-1.2936,0;0,2.0104,0;-1.8062,-5.6413,0;-.3295,-3.4916,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-2.9294,-1.7911,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-5.0924,-2.5436,0;-1.5655,-2.8786,0;-3.2479,-4.6786,0;-1.36,.5838,0;-1.8822,-4.269,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.933,-.978,0;-1.9791,-6.1105,0;-.0073,-3.874,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-.9927,-1.3182,0;
Duplicates	DB04164_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p7.sdf