CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10626_s0 (4774)

Formula C₁₄H₁₇NO₇

MW 311.29

InChIKey RSMOYVJMDHSTEV-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 -1.57772

PSA 143.4

MR 71.271

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.93383

PM7_Total_Energy_ev -4201.07648

PM7_Electronic_Energy_ev -28701.84551

PM7_Dipole_Debye 3.41083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 315.66

PM7_COSMO_Volue_cubic_ang 353.57

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.774502157031924

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

SMILES C(#N)C(c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H](C#N)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)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(17)7-1-3-8(4-2-7)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:2,3,4,5,1,13,6,7,14,11,9,8,10,12,15,20,21,18,17,19,22,16/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s8;s8;s9;s10;s11;s1s6;t1;s11s12;s8;s9;s10;s13;s14;s7s12;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:6.1509,3.2917,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;7.1364,3.4614,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.3352,2.1364,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.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;5.0805,3.6146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.8043,1.9636,0;

Duplicates ChEBI10626_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10626_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10626_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10626_s0.sdf

Formula	C₁₄H₁₇NO₇
MW	311.29
InChIKey	RSMOYVJMDHSTEV-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	-1.57772
PSA	143.4
MR	71.271
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.93383
PM7_Total_Energy_ev	-4201.07648
PM7_Electronic_Energy_ev	-28701.84551
PM7_Dipole_Debye	3.41083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	315.66
PM7_COSMO_Volue_cubic_ang	353.57
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.774502157031924
OPENEYE_Name	(2~{S})-2-hydroxy-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
SMILES	C(#N)C(c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H](C#N)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)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(17)7-1-3-8(4-2-7)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:2,3,4,5,1,13,6,7,14,11,9,8,10,12,15,20,21,18,17,19,22,16/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s8;s8;s9;s10;s11;s1s6;t1;s11s12;s8;s9;s10;s13;s14;s7s12;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:6.1509,3.2917,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;7.1364,3.4614,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.3352,2.1364,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.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;5.0805,3.6146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.8043,1.9636,0;
Duplicates	ChEBI10626_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10626_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10626_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10626_s0.sdf