CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103781_s0 (3891)

Formula C₁₅H₂₅NO₈

MW 347.36

InChIKey FLGRKMNQBGBQPN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.1463

PSA 108.01

MR 79.0915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.51908

PM7_Total_Energy_ev -4726.9532

PM7_Electronic_Energy_ev -39263.87854

PM7_Dipole_Debye 2.92204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 330.5

PM7_COSMO_Volue_cubic_ang 404.63

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 1.9586880952380952

OPENEYE_Name [(5~{R},6~{S},7~{R},8~{R})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-methylcarbamate

SMILES C(=O)(NC)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)O

Canonical_SMILES CO[C@@H]1[C@@H](CO[C@]2([C@@]1(O)[C@]1(C)CO1)COC(O2)(C)C)OC(=O)NC

InChI 1/C15H25NO8/c1-12(2)21-8-14(24-12)15(18,13(3)7-22-13)10(19-5)9(6-20-14)23-11(17)16-4/h9-10,18H,6-8H2,1-5H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H25NO8/c1-12(2)21-8-14(24-12)15(18,13(3)7-22-13)10(19-5)9(6-20-14)23-11(17)16-4/h9-10,18H,6-8H2,1-5H3,(H,16,17)/t9-,10-,13+,14-,15+/m1/s1

AuxInfo 1/1/N:12,13,11,14,15,2,3,4,5,6,1,10,8,9,7,16,17,22,24,19,20,18,23,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s3s7;s4s7;;s8;s10;s10;;;s1s14;d1;s3s8;s2s9;s4s10;s9s10;s7;s1s5;s6s15;s2;s2;s3;s3;s4;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s22;/rC:-.5883,-1.6291,0;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-1.1765,-3.2582,0;-2.0756,1.8186,0;-1.3527,-2.2738,0;.3523,-1.9687,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-.7644,-.6447,0;-1.1364,1.4753,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-1.6687,-3.3463,0;-.6844,-3.1701,0;-1.0885,-3.7504,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;-1.823,-2.104,0;3.2503,1.9612,0;

Duplicates CHEMBL103781_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103781_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103781_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103781_s0.sdf

Formula	C₁₅H₂₅NO₈
MW	347.36
InChIKey	FLGRKMNQBGBQPN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.1463
PSA	108.01
MR	79.0915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.51908
PM7_Total_Energy_ev	-4726.9532
PM7_Electronic_Energy_ev	-39263.87854
PM7_Dipole_Debye	2.92204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	330.5
PM7_COSMO_Volue_cubic_ang	404.63
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	1.9586880952380952
OPENEYE_Name	[(5~{R},6~{S},7~{R},8~{R})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-methylcarbamate
SMILES	C(=O)(NC)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)O
Canonical_SMILES	CO[C@@H]1[C@@H](CO[C@]2([C@@]1(O)[C@]1(C)CO1)COC(O2)(C)C)OC(=O)NC
InChI	1/C15H25NO8/c1-12(2)21-8-14(24-12)15(18,13(3)7-22-13)10(19-5)9(6-20-14)23-11(17)16-4/h9-10,18H,6-8H2,1-5H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H25NO8/c1-12(2)21-8-14(24-12)15(18,13(3)7-22-13)10(19-5)9(6-20-14)23-11(17)16-4/h9-10,18H,6-8H2,1-5H3,(H,16,17)/t9-,10-,13+,14-,15+/m1/s1
AuxInfo	1/1/N:12,13,11,14,15,2,3,4,5,6,1,10,8,9,7,16,17,22,24,19,20,18,23,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s3s7;s4s7;;s8;s10;s10;;;s1s14;d1;s3s8;s2s9;s4s10;s9s10;s7;s1s5;s6s15;s2;s2;s3;s3;s4;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s22;/rC:-.5883,-1.6291,0;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-1.1765,-3.2582,0;-2.0756,1.8186,0;-1.3527,-2.2738,0;.3523,-1.9687,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-.7644,-.6447,0;-1.1364,1.4753,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-1.6687,-3.3463,0;-.6844,-3.1701,0;-1.0885,-3.7504,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;-1.823,-2.104,0;3.2503,1.9612,0;
Duplicates	CHEMBL103781_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103781_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103781_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103781_s0.sdf