CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188586_p0 (102893)

Formula C₁₄H₂₅NO₈

MW 335.35

InChIKey KFHKERRGDZTZQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.52

logP -3.1679

PSA 151.87

MR 76.6525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.77912

PM7_Total_Energy_ev -4604.97678

PM7_Electronic_Energy_ev -36510.99433

PM7_Dipole_Debye 4.37103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.709

PM7_COSMO_Area_square_ang 319.27

PM7_COSMO_Volue_cubic_ang 383.1

PM7_Electron_Affinity_ev -0.709

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.869

PM7_Global_Hardness_ev 4.9345

PM7_Global_Softness_ev 0.2026547775863816

PM7_Chemical_Potential_ev -4.2255

PM7_Electronigativity_ev 4.2255

PM7_Back_Donation_Energy_ev -1.233625

PM7_Electrophilicity_ev 1.8091853531259499

OPENEYE_Name (1~{R},2~{R},3~{S},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)OC)O)O)O)O)O)CO

Canonical_SMILES CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3

InChI_3D 1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1

AuxInfo 1/0/N:12,13,1,14,10,2,3,5,4,6,8,7,9,11,15,22,17,18,20,19,21,23,16/rA:48cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s14;s11s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;-6.5387,-1.7456,0;-1.4629,-1.1481,0;0,2.0104,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.5235,-1.5715,0;1.2132,2.441,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.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;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;2.9122,.4164,0;-7.6942,-1.1015,0;

Duplicates ChEBI188586_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p0.sdf

Formula	C₁₄H₂₅NO₈
MW	335.35
InChIKey	KFHKERRGDZTZQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.52
logP	-3.1679
PSA	151.87
MR	76.6525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.77912
PM7_Total_Energy_ev	-4604.97678
PM7_Electronic_Energy_ev	-36510.99433
PM7_Dipole_Debye	4.37103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.709
PM7_COSMO_Area_square_ang	319.27
PM7_COSMO_Volue_cubic_ang	383.1
PM7_Electron_Affinity_ev	-0.709
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.869
PM7_Global_Hardness_ev	4.9345
PM7_Global_Softness_ev	0.2026547775863816
PM7_Chemical_Potential_ev	-4.2255
PM7_Electronigativity_ev	4.2255
PM7_Back_Donation_Energy_ev	-1.233625
PM7_Electrophilicity_ev	1.8091853531259499
OPENEYE_Name	(1~{R},2~{R},3~{S},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)OC)O)O)O)O)O)CO
Canonical_SMILES	CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3
InChI_3D	1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1
AuxInfo	1/0/N:12,13,1,14,10,2,3,5,4,6,8,7,9,11,15,22,17,18,20,19,21,23,16/rA:48cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s14;s11s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;-6.5387,-1.7456,0;-1.4629,-1.1481,0;0,2.0104,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.5235,-1.5715,0;1.2132,2.441,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.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;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;2.9122,.4164,0;-7.6942,-1.1015,0;
Duplicates	ChEBI188586_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p0.sdf