CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4439 (1754)

Formula C₁₄H₂₃NO₁₂

MW 397.34

InChIKey LJORHONFMDUUHP-VIYAEZNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.35

logP -4.7702

PSA 215.47

MR 80.1833

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.9409

PM7_Total_Energy_ev -5759.83033

PM7_Electronic_Energy_ev -47311.33421

PM7_Dipole_Debye 5.93961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 349.02

PM7_COSMO_Volue_cubic_ang 427.32

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 10.392

PM7_Global_Hardness_ev 5.196

PM7_Global_Softness_ev 0.1924557351809084

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.299

PM7_Electrophilicity_ev 2.039724403387221

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)CO)O)NC(=O)C)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C

InChI 1/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/f/h15,22H

InChI_3D 1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1

AuxInfo 1/1/N:13,14,2,10,4,8,7,5,9,6,3,1,11,12,15,26,17,23,22,21,24,16,20,25,19,27,18/E:(22,23)/F:13,14,2,10,4,8,7,5,9,6,3,1,11,12,15,26,17,23,22,21,24,20,16,25,19,27,18/rA:50cCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s5;s6;s7;s8;s4;s9;s2;s10;s2s4;d1;d2;s3s12;s10s11;s1;s5;s7;s8;s9;s11;s14;s6s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s20;s21;s22;s23;s24;s25;s26;/rC:-2.5903,1.1954,0;4.5686,3.6628,0;-.8675,1.5027,0;2.467,4.8442,0;-.8675,.4975,0;1.8182,4.0831,0;;.8337,4.2588,0;.8675,.4975,0;.4946,5.205,0;2.1278,5.7904,0;.8675,1.5027,0;5.2062,2.8924,0;-.629,6.5467,0;3.5827,3.4959,0;-3.2346,1.9602,0;4.9171,4.6002,0;0,2.0104,0;1.1399,5.9756,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-.8909,3.9617,0;2.5912,.7997,0;3.8533,6.0825,0;-1.2711,7.3133,0;1.2132,2.441,0;-1.0404,1.9719,0;2.9015,5.0916,0;-1.36,.5838,0;2.2498,3.8306,0;-.321,-.3833,0;.8322,3.7588,0;1.0376,.0273,0;.0608,4.9563,0;2.1322,6.2904,0;1.3597,1.4149,0;4.821,2.5737,0;5.5914,3.2112,0;5.5249,2.5072,0;-.2457,6.8677,0;-1.0124,6.2257,0;3.4084,3.0273,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-1.0637,3.4925,0;2.9122,.4164,0;4.0275,6.5511,0;-1.0996,7.783,0;

Duplicates ChEBI4439;ChEBI16137;ChEBI61025;ChEBI61029;ChEBI64024_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4439.sdf

Formula	C₁₄H₂₃NO₁₂
MW	397.34
InChIKey	LJORHONFMDUUHP-VIYAEZNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.35
logP	-4.7702
PSA	215.47
MR	80.1833
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.9409
PM7_Total_Energy_ev	-5759.83033
PM7_Electronic_Energy_ev	-47311.33421
PM7_Dipole_Debye	5.93961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	349.02
PM7_COSMO_Volue_cubic_ang	427.32
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	10.392
PM7_Global_Hardness_ev	5.196
PM7_Global_Softness_ev	0.1924557351809084
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.299
PM7_Electrophilicity_ev	2.039724403387221
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(OC(C2O)CO)O)NC(=O)C)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI	1/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/f/h15,22H
InChI_3D	1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1
AuxInfo	1/1/N:13,14,2,10,4,8,7,5,9,6,3,1,11,12,15,26,17,23,22,21,24,16,20,25,19,27,18/E:(22,23)/F:13,14,2,10,4,8,7,5,9,6,3,1,11,12,15,26,17,23,22,21,24,20,16,25,19,27,18/rA:50cCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s5;s6;s7;s8;s4;s9;s2;s10;s2s4;d1;d2;s3s12;s10s11;s1;s5;s7;s8;s9;s11;s14;s6s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s20;s21;s22;s23;s24;s25;s26;/rC:-2.5903,1.1954,0;4.5686,3.6628,0;-.8675,1.5027,0;2.467,4.8442,0;-.8675,.4975,0;1.8182,4.0831,0;;.8337,4.2588,0;.8675,.4975,0;.4946,5.205,0;2.1278,5.7904,0;.8675,1.5027,0;5.2062,2.8924,0;-.629,6.5467,0;3.5827,3.4959,0;-3.2346,1.9602,0;4.9171,4.6002,0;0,2.0104,0;1.1399,5.9756,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-.8909,3.9617,0;2.5912,.7997,0;3.8533,6.0825,0;-1.2711,7.3133,0;1.2132,2.441,0;-1.0404,1.9719,0;2.9015,5.0916,0;-1.36,.5838,0;2.2498,3.8306,0;-.321,-.3833,0;.8322,3.7588,0;1.0376,.0273,0;.0608,4.9563,0;2.1322,6.2904,0;1.3597,1.4149,0;4.821,2.5737,0;5.5914,3.2112,0;5.5249,2.5072,0;-.2457,6.8677,0;-1.0124,6.2257,0;3.4084,3.0273,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-1.0637,3.4925,0;2.9122,.4164,0;4.0275,6.5511,0;-1.0996,7.783,0;
Duplicates	ChEBI4439;ChEBI16137;ChEBI61025;ChEBI61029;ChEBI64024_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4439.sdf