CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04164_p0 (4467)

Formula C₁₃H₁₇NO₈

MW 315.28

InChIKey ZGWNRGISVMYHTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.56

logP -3.282

PSA 156.55

MR 69.5247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.77144

PM7_Total_Energy_ev -4372.73876

PM7_Electronic_Energy_ev -31151.42672

PM7_Dipole_Debye 8.71711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 298.19

PM7_COSMO_Volue_cubic_ang 344.06

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -5.316

PM7_Electronigativity_ev 5.316

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 3.192482602801627

OPENEYE_Name (3~{S},4~{S},5~{R})-4,5-dihydroxy-6-oxo-3-[[(3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-methylene-tetrahydropyran-3-yl]amino]cyclohexene-1-carbaldehyde

SMILES C1=C(C(=O)C(C(C1NC2C(=C)OC(C(C2O)O)O)O)O)C=O

Canonical_SMILES O=CC1=C[C@H](N[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

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/t6-,7+,9-,10-,11-,12+,13-/m0/s1

AuxInfo 1/0/N:5,1,6,4,2,7,9,3,10,11,8,12,13,14,16,15,19,20,18,21,22,17/rA:39cCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/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;/rC:-2.8382,-2.3986,0;-3.4802,-3.1653,0;-4.4662,-2.9983,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.1346,-4.1036,0;-3.1857,-1.4553,0;-4.8137,-2.0551,0;-.8675,.4975,0;-4.1752,-1.2788,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;-5.1049,-3.7678,0;-3.7743,-4.8722,0;0,2.0104,0;-5.9491,-.7234,0;-3.5798,.3668,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-2.3456,-2.4842,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-2.6418,-4.1885,0;-3.1857,-.9553,0;-5.2453,-2.3076,0;-1.36,.5838,0;-4.6097,-1.0314,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.1407,-1.5305,0;-6.4408,-.8141,0;-3.902,.7492,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB04164_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p0.sdf

Formula	C₁₃H₁₇NO₈
MW	315.28
InChIKey	ZGWNRGISVMYHTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.56
logP	-3.282
PSA	156.55
MR	69.5247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.77144
PM7_Total_Energy_ev	-4372.73876
PM7_Electronic_Energy_ev	-31151.42672
PM7_Dipole_Debye	8.71711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	298.19
PM7_COSMO_Volue_cubic_ang	344.06
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-5.316
PM7_Electronigativity_ev	5.316
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	3.192482602801627
OPENEYE_Name	(3~{S},4~{S},5~{R})-4,5-dihydroxy-6-oxo-3-[[(3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-methylene-tetrahydropyran-3-yl]amino]cyclohexene-1-carbaldehyde
SMILES	C1=C(C(=O)C(C(C1NC2C(=C)OC(C(C2O)O)O)O)O)C=O
Canonical_SMILES	O=CC1=C[C@H](N[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
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/t6-,7+,9-,10-,11-,12+,13-/m0/s1
AuxInfo	1/0/N:5,1,6,4,2,7,9,3,10,11,8,12,13,14,16,15,19,20,18,21,22,17/rA:39cCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/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;/rC:-2.8382,-2.3986,0;-3.4802,-3.1653,0;-4.4662,-2.9983,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.1346,-4.1036,0;-3.1857,-1.4553,0;-4.8137,-2.0551,0;-.8675,.4975,0;-4.1752,-1.2788,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;-5.1049,-3.7678,0;-3.7743,-4.8722,0;0,2.0104,0;-5.9491,-.7234,0;-3.5798,.3668,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-2.3456,-2.4842,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-2.6418,-4.1885,0;-3.1857,-.9553,0;-5.2453,-2.3076,0;-1.36,.5838,0;-4.6097,-1.0314,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.1407,-1.5305,0;-6.4408,-.8141,0;-3.902,.7492,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB04164_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04164_p0.sdf