CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10111 (4658)

Formula C₁₄H₁₇NO₇

MW 311.29

InChIKey KCVXNPDAHDGXFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -1.22662

PSA 143.4

MR 71.5322

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.57909

PM7_Total_Energy_ev -4200.92827

PM7_Electronic_Energy_ev -29717.18634

PM7_Dipole_Debye 6.42182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 358.44

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.5957389518099045

OPENEYE_Name (2~{S})-2-(3-hydroxyphenyl)-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(c1cccc(c1)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2

InChI_3D 1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,13,6,7,14,11,9,8,10,12,15,21,17,19,18,20,22,16/rA:39cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s8;s8;s9;s10;s11;s1s6;t1;s11s12;s7;s8;s9;s10;s13;s12s14;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:.6206,3.7251,0;3.2397,5.4258,0;2.8899,4.4889,0;2.5977,6.1993,0;1.2627,5.0912,0;1.9046,4.3177,0;1.606,6.0359,0;;-.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;.9673,6.8054,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7327,5.5092,0;3.2092,4.1042,0;2.7727,6.6677,0;.7701,5.0056,0;-.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;1.1408,7.2743,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI10111

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10111.sdf

Formula	C₁₄H₁₇NO₇
MW	311.29
InChIKey	KCVXNPDAHDGXFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-1.22662
PSA	143.4
MR	71.5322
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.57909
PM7_Total_Energy_ev	-4200.92827
PM7_Electronic_Energy_ev	-29717.18634
PM7_Dipole_Debye	6.42182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	358.44
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.5957389518099045
OPENEYE_Name	(2~{S})-2-(3-hydroxyphenyl)-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(c1cccc(c1)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2
InChI_3D	1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,13,6,7,14,11,9,8,10,12,15,21,17,19,18,20,22,16/rA:39cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s8;s8;s9;s10;s11;s1s6;t1;s11s12;s7;s8;s9;s10;s13;s12s14;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:.6206,3.7251,0;3.2397,5.4258,0;2.8899,4.4889,0;2.5977,6.1993,0;1.2627,5.0912,0;1.9046,4.3177,0;1.606,6.0359,0;;-.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;.9673,6.8054,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7327,5.5092,0;3.2092,4.1042,0;2.7727,6.6677,0;.7701,5.0056,0;-.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;1.1408,7.2743,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI10111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10111.sdf