CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6632_s0 (2960)

Formula C₁₇H₁₇NO₆

MW 331.32

InChIKey WRQKGGQCQJIVGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.2203

PSA 94.18

MR 85.6596

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.44506

PM7_Total_Energy_ev -4273.14357

PM7_Electronic_Energy_ev -31386.94954

PM7_Dipole_Debye 6.02157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 326.37

PM7_COSMO_Volue_cubic_ang 369.44

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.336856828938472

OPENEYE_Name (2~{S})-3-methyl-1-(4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,5,7,9,11(15)-hexaen-8-yloxy)butane-2,3-diol

SMILES c1coc2c1c(c3cc4c(cc3n2)OCO4)OCC(C(C)(C)O)O

Canonical_SMILES O[C@H](C(O)(C)C)COc1c2ccoc2nc2c1cc1OCOc1c2

InChI 1/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3

InChI_3D 1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,1,4,2,3,15,12,5,6,7,8,9,16,10,11,17,18,22,23,19,24,20,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3s6;s2;s3d8;d5s6;s5;;;;;s15;s13s14s16;s7d11;s4s11;s8s12;s9s12;s16;s17;s10s15;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s22;s23;/rC:-.5987,-.8115,0;-4.162,-.9852,0;-4.162,1.0324,0;;-1.5555,-.4928,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.4289,-.9912,0;-1.5481,.5155,0;-6.5938,.0214,0;.6615,-2.6396,0;1.0212,-4.0073,0;-1.5699,-2.4952,0;-.7062,-2.9992,0;.1575,-3.5033,0;-2.4204,1.0264,0;-.5868,.82,0;-5.9975,-.7992,0;-5.9974,.8422,0;-1.2102,-3.8629,0;-.3465,-4.367,0;-2.4336,-1.9912,0;-.4477,-1.2881,0;-4.1615,-1.4852,0;-4.1608,1.5324,0;.5,-.0036,0;-6.9654,-.3132,0;-6.9654,.356,0;.2297,-2.3876,0;1.0934,-2.8916,0;.9135,-2.2078,0;1.2732,-3.5755,0;1.453,-4.2593,0;.7692,-4.4392,0;-1.8219,-2.9271,0;-1.3179,-2.0634,0;-.4542,-2.5674,0;-1.7102,-3.8606,0;-.0986,-4.8011,0;

Duplicates ChEBI6632_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6632_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6632_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6632_s0.sdf

Formula	C₁₇H₁₇NO₆
MW	331.32
InChIKey	WRQKGGQCQJIVGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.2203
PSA	94.18
MR	85.6596
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.44506
PM7_Total_Energy_ev	-4273.14357
PM7_Electronic_Energy_ev	-31386.94954
PM7_Dipole_Debye	6.02157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	326.37
PM7_COSMO_Volue_cubic_ang	369.44
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.336856828938472
OPENEYE_Name	(2~{S})-3-methyl-1-(4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,5,7,9,11(15)-hexaen-8-yloxy)butane-2,3-diol
SMILES	c1coc2c1c(c3cc4c(cc3n2)OCO4)OCC(C(C)(C)O)O
Canonical_SMILES	O[C@H](C(O)(C)C)COc1c2ccoc2nc2c1cc1OCOc1c2
InChI	1/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3
InChI_3D	1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,1,4,2,3,15,12,5,6,7,8,9,16,10,11,17,18,22,23,19,24,20,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3s6;s2;s3d8;d5s6;s5;;;;;s15;s13s14s16;s7d11;s4s11;s8s12;s9s12;s16;s17;s10s15;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s22;s23;/rC:-.5987,-.8115,0;-4.162,-.9852,0;-4.162,1.0324,0;;-1.5555,-.4928,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.4289,-.9912,0;-1.5481,.5155,0;-6.5938,.0214,0;.6615,-2.6396,0;1.0212,-4.0073,0;-1.5699,-2.4952,0;-.7062,-2.9992,0;.1575,-3.5033,0;-2.4204,1.0264,0;-.5868,.82,0;-5.9975,-.7992,0;-5.9974,.8422,0;-1.2102,-3.8629,0;-.3465,-4.367,0;-2.4336,-1.9912,0;-.4477,-1.2881,0;-4.1615,-1.4852,0;-4.1608,1.5324,0;.5,-.0036,0;-6.9654,-.3132,0;-6.9654,.356,0;.2297,-2.3876,0;1.0934,-2.8916,0;.9135,-2.2078,0;1.2732,-3.5755,0;1.453,-4.2593,0;.7692,-4.4392,0;-1.8219,-2.9271,0;-1.3179,-2.0634,0;-.4542,-2.5674,0;-1.7102,-3.8606,0;-.0986,-4.8011,0;
Duplicates	ChEBI6632_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6632_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6632_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6632_s0.sdf