CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182239_p0 (97446)

Formula C₁₇H₂₃NO₇

MW 353.37

InChIKey CXOWUUUBWJFSRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -0.7401

PSA 109.64

MR 88.2781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.84864

PM7_Total_Energy_ev -4650.35338

PM7_Electronic_Energy_ev -37519.51178

PM7_Dipole_Debye 3.23864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 337.35

PM7_COSMO_Volue_cubic_ang 398.51

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 2.3212864537444933

OPENEYE_Name (1~{R},3~{S},4~{S},7~{R},8~{R},11~{R},12~{R},13~{R})-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

SMILES c1cc(ccc1C2C3C(C(CN3)O)OC4C(C(C(O4)CO2)O)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1OC[C@H]2O[C@@H](O[C@H]3[C@@H]1NC[C@@H]3O)[C@@H]([C@H]2O)O

InChI 1/C17H23NO7/c1-22-9-4-2-8(3-5-9)15-12-16(10(19)6-18-12)25-17-14(21)13(20)11(24-17)7-23-15/h2-5,10-21H,6-7H2,1H3

InChI_3D 1S/C17H23NO7/c1-22-9-4-2-8(3-5-9)15-12-16(10(19)6-18-12)25-17-14(21)13(20)11(24-17)7-23-15/h2-5,10-21H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+,16+,17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,7,8,5,6,13,11,10,14,15,9,12,16,18,22,23,24,25,19,20,21/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s8;s10;s7s12;s11;s14;s15;;s7s10;s8s9;s11s16;s12s16;s13;s14;s15;s6s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-5,0;3.618,-4.989,0;0,-1,0;0,-2,0;2.809,-4.4013,0;0,-3,0;0,-4,0;3.4781,-3.6581,0;2.9781,-2.7921,0;2,-3,0;-.866,3.5104,0;0,-6,0;4.427,-5.5768,0;1.8955,-3.9945,0;1,-3,0;-1.75,-4,0;4.8939,-2.6295,0;2.4374,-1.1277,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-5,0;-.5,-5,0;3.9119,-4.5845,0;3.3241,-5.3936,0;-.5,-1,0;-.5,-2,0;2.559,-4.8343,0;-.5,-3,0;.5,-4,0;3.8127,-4.0297,0;3.4349,-2.5887,0;1.9477,-2.5027,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-6.25,0;-2,-4.433,0;5.3507,-2.8329,0;2.7719,-.7562,0;

Duplicates ChEBI182239_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p0.sdf

Formula	C₁₇H₂₃NO₇
MW	353.37
InChIKey	CXOWUUUBWJFSRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-0.7401
PSA	109.64
MR	88.2781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.84864
PM7_Total_Energy_ev	-4650.35338
PM7_Electronic_Energy_ev	-37519.51178
PM7_Dipole_Debye	3.23864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	337.35
PM7_COSMO_Volue_cubic_ang	398.51
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	2.3212864537444933
OPENEYE_Name	(1~{R},3~{S},4~{S},7~{R},8~{R},11~{R},12~{R},13~{R})-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol
SMILES	c1cc(ccc1C2C3C(C(CN3)O)OC4C(C(C(O4)CO2)O)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1OC[C@H]2O[C@@H](O[C@H]3[C@@H]1NC[C@@H]3O)[C@@H]([C@H]2O)O
InChI	1/C17H23NO7/c1-22-9-4-2-8(3-5-9)15-12-16(10(19)6-18-12)25-17-14(21)13(20)11(24-17)7-23-15/h2-5,10-21H,6-7H2,1H3
InChI_3D	1S/C17H23NO7/c1-22-9-4-2-8(3-5-9)15-12-16(10(19)6-18-12)25-17-14(21)13(20)11(24-17)7-23-15/h2-5,10-21H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+,16+,17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,7,8,5,6,13,11,10,14,15,9,12,16,18,22,23,24,25,19,20,21/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s8;s10;s7s12;s11;s14;s15;;s7s10;s8s9;s11s16;s12s16;s13;s14;s15;s6s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-5,0;3.618,-4.989,0;0,-1,0;0,-2,0;2.809,-4.4013,0;0,-3,0;0,-4,0;3.4781,-3.6581,0;2.9781,-2.7921,0;2,-3,0;-.866,3.5104,0;0,-6,0;4.427,-5.5768,0;1.8955,-3.9945,0;1,-3,0;-1.75,-4,0;4.8939,-2.6295,0;2.4374,-1.1277,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-5,0;-.5,-5,0;3.9119,-4.5845,0;3.3241,-5.3936,0;-.5,-1,0;-.5,-2,0;2.559,-4.8343,0;-.5,-3,0;.5,-4,0;3.8127,-4.0297,0;3.4349,-2.5887,0;1.9477,-2.5027,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-6.25,0;-2,-4.433,0;5.3507,-2.8329,0;2.7719,-.7562,0;
Duplicates	ChEBI182239_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p0.sdf