CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16700 (5827)

Formula C₁₄H₁₇NO₆

MW 295.29

InChIKey XVARCVCWNFACQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.6534

PSA 115.17

MR 72.4439

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.37746

PM7_Total_Energy_ev -3905.96514

PM7_Electronic_Energy_ev -27147.40645

PM7_Dipole_Debye 2.55733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 292.89

PM7_COSMO_Volue_cubic_ang 330.06

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.3520996715826

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(1~{H}-indol-3-yloxy)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)c(c[nH]2)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2

InChI_3D 1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,14,6,7,8,12,10,9,11,13,15,20,18,17,19,21,16/rA:38cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;;s9;s9;s10;s11;s12;s5s7;s12s13;s9;s10;s11;s14;s8s13;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s14;s15;s17;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;5.5922,-2.1152,0;5.2239,-3.0449,0;4.9758,-1.3278,0;4.229,-3.1887,0;3.9809,-1.4715,0;2.6904,-4.0223,0;2.6938,1.3169,0;3.6025,-2.4027,0;6.7594,-.8113,0;6.9378,-3.3988,0;4.664,-.3776,0;1.8111,-4.4987,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.0175,-2.3781,0;5.2089,-3.5447,0;5.4168,-1.0922,0;4.3863,-3.6633,0;3.9974,-.9718,0;2.9285,-4.462,0;2.4522,-3.5827,0;2.8483,1.7924,0;7.2488,-.9138,0;7.095,-3.8734,0;4.9975,-.0051,0;1.7976,-4.9985,0;

Duplicates ChEBI16700

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16700.sdf

Formula	C₁₄H₁₇NO₆
MW	295.29
InChIKey	XVARCVCWNFACQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.6534
PSA	115.17
MR	72.4439
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.37746
PM7_Total_Energy_ev	-3905.96514
PM7_Electronic_Energy_ev	-27147.40645
PM7_Dipole_Debye	2.55733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	292.89
PM7_COSMO_Volue_cubic_ang	330.06
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.3520996715826
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(1~{H}-indol-3-yloxy)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)c(c[nH]2)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2
InChI_3D	1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,14,6,7,8,12,10,9,11,13,15,20,18,17,19,21,16/rA:38cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;;s9;s9;s10;s11;s12;s5s7;s12s13;s9;s10;s11;s14;s8s13;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s14;s15;s17;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;5.5922,-2.1152,0;5.2239,-3.0449,0;4.9758,-1.3278,0;4.229,-3.1887,0;3.9809,-1.4715,0;2.6904,-4.0223,0;2.6938,1.3169,0;3.6025,-2.4027,0;6.7594,-.8113,0;6.9378,-3.3988,0;4.664,-.3776,0;1.8111,-4.4987,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.0175,-2.3781,0;5.2089,-3.5447,0;5.4168,-1.0922,0;4.3863,-3.6633,0;3.9974,-.9718,0;2.9285,-4.462,0;2.4522,-3.5827,0;2.8483,1.7924,0;7.2488,-.9138,0;7.095,-3.8734,0;4.9975,-.0051,0;1.7976,-4.9985,0;
Duplicates	ChEBI16700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16700.sdf