CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194281_s0 (107548)

Formula C₁₄H₁₉NO₆

MW 297.31

InChIKey XLGJBANZFAQPOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP -0.2144

PSA 108.25

MR 73.5186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.84309

PM7_Total_Energy_ev -3934.07295

PM7_Electronic_Energy_ev -27730.25538

PM7_Dipole_Debye 4.09119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 308.92

PM7_COSMO_Volue_cubic_ang 341.45

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 2.627380429340343

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] 2-(methylamino)benzoate

SMILES c1ccc(c(c1)C(=O)OC2C(C(C(C(O2)C)O)O)O)NC

Canonical_SMILES CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3

InChI_3D 1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3/t7-,10-,11+,12+,14+/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,11,5,6,9,8,10,7,12,15,19,18,20,16,17,21/rA:40cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11;;s6s14;d7;s11s12;s8;s9;s10;s7s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;/rC:.6195,5.857,0;1.604,6.0325,0;.2738,4.9186,0;2.2493,5.2619,0;.9192,4.1479,0;1.9102,4.3157,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.5372,3.7217,0;2.5522,3.549,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.2984,6.2403,0;1.7748,6.5025,0;-.2188,4.833,0;2.7416,5.3497,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.4509,4.2142,0;3.6236,3.2292,0;4.0297,3.808,0;2.3808,3.0793,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI194281_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194281_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194281_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194281_s0.sdf

Formula	C₁₄H₁₉NO₆
MW	297.31
InChIKey	XLGJBANZFAQPOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	-0.2144
PSA	108.25
MR	73.5186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.84309
PM7_Total_Energy_ev	-3934.07295
PM7_Electronic_Energy_ev	-27730.25538
PM7_Dipole_Debye	4.09119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	308.92
PM7_COSMO_Volue_cubic_ang	341.45
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	2.627380429340343
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] 2-(methylamino)benzoate
SMILES	c1ccc(c(c1)C(=O)OC2C(C(C(C(O2)C)O)O)O)NC
Canonical_SMILES	CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3
InChI_3D	1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3/t7-,10-,11+,12+,14+/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,11,5,6,9,8,10,7,12,15,19,18,20,16,17,21/rA:40cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11;;s6s14;d7;s11s12;s8;s9;s10;s7s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;/rC:.6195,5.857,0;1.604,6.0325,0;.2738,4.9186,0;2.2493,5.2619,0;.9192,4.1479,0;1.9102,4.3157,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.5372,3.7217,0;2.5522,3.549,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;.2984,6.2403,0;1.7748,6.5025,0;-.2188,4.833,0;2.7416,5.3497,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.4509,4.2142,0;3.6236,3.2292,0;4.0297,3.808,0;2.3808,3.0793,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI194281_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194281_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194281_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194281_s0.sdf