CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182239_p7 (97447)

Formula C₁₇H₂₄NO₇

MW 354.38

InChIKey CXOWUUUBWJFSRU-IYBLKLJUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -0.5259

PSA 114.22

MR 89.2408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.4268

PM7_Total_Energy_ev -4657.31356

PM7_Electronic_Energy_ev -38072.06481

PM7_Dipole_Debye 6.3556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.91

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 338.64

PM7_COSMO_Volue_cubic_ang 402.15

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 11.91

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -7.7815

PM7_Electronigativity_ev 7.7815

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 7.333382856969844

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-azoniatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

SMILES c1cc(ccc1C2C3C(C(C[NH2+]3)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]1[NH2+]C[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/p+1/fC17H24NO7/h18H/q+1

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/p+1/t10-,11+,12+,13-,14+,15+,16+,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;.5,-6,0;-2,-4.433,0;5.3507,-2.8329,0;2.7719,-.7562,0;-.5,-6,0;

Duplicates ChEBI182239_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p7.sdf

Formula	C₁₇H₂₄NO₇
MW	354.38
InChIKey	CXOWUUUBWJFSRU-IYBLKLJUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-0.5259
PSA	114.22
MR	89.2408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.4268
PM7_Total_Energy_ev	-4657.31356
PM7_Electronic_Energy_ev	-38072.06481
PM7_Dipole_Debye	6.3556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.91
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	338.64
PM7_COSMO_Volue_cubic_ang	402.15
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	11.91
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-7.7815
PM7_Electronigativity_ev	7.7815
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	7.333382856969844
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-azoniatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol
SMILES	c1cc(ccc1C2C3C(C(C[NH2+]3)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]1[NH2+]C[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/p+1/fC17H24NO7/h18H/q+1
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/p+1/t10-,11+,12+,13-,14+,15+,16+,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;.5,-6,0;-2,-4.433,0;5.3507,-2.8329,0;2.7719,-.7562,0;-.5,-6,0;
Duplicates	ChEBI182239_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182239_p7.sdf