CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17396 (6348)

Formula C₁₄H₁₇NO₆

MW 295.29

InChIKey ZKSZEJFBGODIJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.93222

PSA 123.17

MR 69.5092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.2677

PM7_Total_Energy_ev -3905.72703

PM7_Electronic_Energy_ev -27042.16194

PM7_Dipole_Debye 4.55941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 303.03

PM7_COSMO_Volue_cubic_ang 348.66

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 9.722

PM7_Global_Hardness_ev 4.861

PM7_Global_Softness_ev 0.20571898786257972

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.21525

PM7_Electrophilicity_ev 2.7909566961530548

OPENEYE_Name (2~{R})-2-phenyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-acetonitrile

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2

InChI_3D 1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,1,13,7,14,11,9,8,10,12,15,20,18,17,19,21,16/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s8;s8;s9;s10;s11;s1s7;t1;s11s12;s8;s9;s10;s13;s12s14;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;/rC:.6206,3.7251,0;2.5997,6.2042,0;1.6137,6.0372,0;3.2417,5.4374,0;1.2662,5.094,0;2.8942,4.4942,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;2.7725,6.6733,0;1.2943,6.422,0;3.7343,5.523,0;.7732,5.0106,0;3.2152,4.1109,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI17396;ChEBI25150_s0;ChEBI27761;ChEBI174805_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17396.sdf

Formula	C₁₄H₁₇NO₆
MW	295.29
InChIKey	ZKSZEJFBGODIJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.93222
PSA	123.17
MR	69.5092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.2677
PM7_Total_Energy_ev	-3905.72703
PM7_Electronic_Energy_ev	-27042.16194
PM7_Dipole_Debye	4.55941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	303.03
PM7_COSMO_Volue_cubic_ang	348.66
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	9.722
PM7_Global_Hardness_ev	4.861
PM7_Global_Softness_ev	0.20571898786257972
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.21525
PM7_Electrophilicity_ev	2.7909566961530548
OPENEYE_Name	(2~{R})-2-phenyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-acetonitrile
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2
InChI_3D	1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,13,7,14,11,9,8,10,12,15,20,18,17,19,21,16/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;s8;s8;s9;s10;s11;s1s7;t1;s11s12;s8;s9;s10;s13;s12s14;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;/rC:.6206,3.7251,0;2.5997,6.2042,0;1.6137,6.0372,0;3.2417,5.4374,0;1.2662,5.094,0;2.8942,4.4942,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;2.7725,6.6733,0;1.2943,6.422,0;3.7343,5.523,0;.7732,5.0106,0;3.2152,4.1109,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI17396;ChEBI25150_s0;ChEBI27761;ChEBI174805_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17396.sdf