CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40666 (12925)

Formula C₁₁H₁₇NO₇

MW 275.26

InChIKey ZFEGYUMHFZOYIY-NLVQTBMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -1.1437

PSA 114.32

MR 59.9533

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.61127

PM7_Total_Energy_ev -3834.14174

PM7_Electronic_Energy_ev -26548.29511

PM7_Dipole_Debye 3.48837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.958

PM7_COSMO_Area_square_ang 266.55

PM7_COSMO_Volue_cubic_ang 308.04

PM7_Electron_Affinity_ev -0.958

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 10.668

PM7_Global_Hardness_ev 5.334

PM7_Global_Softness_ev 0.18747656542932134

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.3335

PM7_Electrophilicity_ev 1.7950296212973378

OPENEYE_Name (2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

SMILES C(=O)(C)NC1C(C(C2COC1O2)O)OC(C(=O)O)C

Canonical_SMILES CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@H]([C@@H]1O[C@@H](C(=O)O)C)O

InChI 1/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/f/h12,15H

InChI_3D 1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:10,9,3,11,1,5,4,7,6,2,8,12,13,18,14,17,15,19,16/E:(15,16)/F:10,9,3,11,1,5,4,7,6,2,8,12,13,18,17,14,15,19,16/rA:36cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s1;;s2s10;s1s4;d1;d2;s3s8;s5s8;s2;s7;s6s11;s3;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s17;s18;/rC:.6133,-2.1928,0;2.7513,.9965,0;-2.4504,.51,0;-.5,-.866,0;-1.5056,.8716,0;;-.5,.8716,0;-1.5056,-.866,0;-.1527,-2.8356,0;2.8771,2.4051,0;2.1099,1.7638,0;.4397,-1.208,0;1.553,-2.5349,0;2.4075,.0575,0;-2.4554,-.4956,0;-.9053,-.0567,0;3.7364,1.1683,0;-.6727,1.8566,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.5965,1.3633,0;.3827,-.3218,0;-.0298,1.0417,0;-1.598,-1.3574,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;2.5564,2.7887,0;3.1978,2.0215,0;3.2607,2.7258,0;1.7892,2.1474,0;.8227,-.8866,0;4.0571,.7847,0;-.2894,2.1776,0;

Duplicates ChEBI40666

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40666.sdf

Formula	C₁₁H₁₇NO₇
MW	275.26
InChIKey	ZFEGYUMHFZOYIY-NLVQTBMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-1.1437
PSA	114.32
MR	59.9533
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.61127
PM7_Total_Energy_ev	-3834.14174
PM7_Electronic_Energy_ev	-26548.29511
PM7_Dipole_Debye	3.48837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.958
PM7_COSMO_Area_square_ang	266.55
PM7_COSMO_Volue_cubic_ang	308.04
PM7_Electron_Affinity_ev	-0.958
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	10.668
PM7_Global_Hardness_ev	5.334
PM7_Global_Softness_ev	0.18747656542932134
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.3335
PM7_Electrophilicity_ev	1.7950296212973378
OPENEYE_Name	(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
SMILES	C(=O)(C)NC1C(C(C2COC1O2)O)OC(C(=O)O)C
Canonical_SMILES	CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@H]([C@@H]1O[C@@H](C(=O)O)C)O
InChI	1/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:10,9,3,11,1,5,4,7,6,2,8,12,13,18,14,17,15,19,16/E:(15,16)/F:10,9,3,11,1,5,4,7,6,2,8,12,13,18,17,14,15,19,16/rA:36cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s1;;s2s10;s1s4;d1;d2;s3s8;s5s8;s2;s7;s6s11;s3;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s17;s18;/rC:.6133,-2.1928,0;2.7513,.9965,0;-2.4504,.51,0;-.5,-.866,0;-1.5056,.8716,0;;-.5,.8716,0;-1.5056,-.866,0;-.1527,-2.8356,0;2.8771,2.4051,0;2.1099,1.7638,0;.4397,-1.208,0;1.553,-2.5349,0;2.4075,.0575,0;-2.4554,-.4956,0;-.9053,-.0567,0;3.7364,1.1683,0;-.6727,1.8566,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.5965,1.3633,0;.3827,-.3218,0;-.0298,1.0417,0;-1.598,-1.3574,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;2.5564,2.7887,0;3.1978,2.0215,0;3.2607,2.7258,0;1.7892,2.1474,0;.8227,-.8866,0;4.0571,.7847,0;-.2894,2.1776,0;
Duplicates	ChEBI40666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40666.sdf