CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182870_s0_t1 (97804)

Formula C₂₈H₄₄NO₉

MW 538.66

InChIKey ARORLPQCEINUBO-BXQHSGNENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.74

logP 3.4133

PSA 173.45

MR 144.861

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.2121

PM7_Total_Energy_ev -6879.74082

PM7_Electronic_Energy_ev -72797.82705

PM7_Dipole_Debye 9.22887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.184

PM7_LUMO_Energy_ev 2.468

PM7_COSMO_Area_square_ang 494.59

PM7_COSMO_Volue_cubic_ang 708.02

PM7_Electron_Affinity_ev -2.468

PM7_Ionization_Energy_ev 5.184

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -1.358

PM7_Electronigativity_ev 1.358

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 0.2410041819132253

OPENEYE_Name (3~{S},8~{E},10~{R},11~{S},12~{R},13~{S},14~{S},15~{E},19~{E})-3-(2-amino-2-oxo-ethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxo-henicosa-8,15,19-trienoate

SMILES C(=CCCC=CC(C(C(C)C(C(C=C(C(=O)CCCC(CC(=O)N)CC(=O)[O-])C)C)O)O)OC)C(=O)OC

Canonical_SMILES COC(=O)/C=C/CC/C=C/[C@@H]([C@H]([C@@H]([C@H]([C@@H](/C=C(/C(=O)CCC[C@H](CC(=O)O)CC(=O)N)C)C)O)C)O)OC

InChI 1/C28H45NO9/c1-18(22(30)12-10-11-21(16-24(29)31)17-25(32)33)15-19(2)27(35)20(3)28(36)23(37-4)13-8-6-7-9-14-26(34)38-5/h8-9,13-15,19-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/p-1/fC28H44NO9/h29H2/q-1

InChI_3D 1S/C28H45NO9/c1-18(22(30)12-10-11-21(16-24(29)31)17-25(32)33)15-19(2)27(35)20(3)28(36)23(37-4)13-8-6-7-9-14-26(34)38-5/h8-9,13-15,19-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/b13-8+,14-9+,18-15+/t19-,20-,21+,23+,27+,28+/m1/s1

AuxInfo 1/1/N:12,11,13,15,14,17,16,3,2,21,22,18,4,1,5,19,20,23,6,26,27,8,24,9,10,7,25,28,29,31,32,33,34,30,35,36,38,37/E:(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s5;s1;;;;s6;;;;;s2;s3s16;s8;s9;s10;s18;s21;w5s8s12;s4;s6;s13s25;s19s20s22;s24s26;s9;d7;d8;d9;d10;s10;s25;s28;s7s14;s15s24;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s29;s29;s35;s36;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,0,0;-5,5,0;-5,4,0;-.5,.866,0;-6.7321,5,0;-9.1962,8.7321,0;-11.9282,8,0;-4,4,0;-5.866,6.5,0;-4,2,0;1,1.7321,0;-5,-2,0;-1.5,-.866,0;-2.5,-.866,0;-7.5981,5.5,0;-9.6962,7.866,0;-11.0622,7.5,0;-8.4641,6,0;-9.3301,6.5,0;-5.866,5.5,0;-5,0,0;-5,3,0;-5,2,0;-10.1962,7,0;-5,1,0;-9.6962,9.5981,0;-1.5,.866,0;-6.7321,4,0;-8.1962,8.7321,0;-12.7942,7.5,0;-11.9282,9,0;-6,3,0;-6,1,0;0,1.7321,0;-5,-1,0;.5,0,0;-.25,-1.299,0;-3.75,-1.299,0;-3.75,.433,0;-4.567,5.25,0;-5.5,4,0;-4,4.5,0;-4,3.5,0;-3.5,4,0;-5.366,6.5,0;-6.366,6.5,0;-5.866,7,0;-4,1.5,0;-4,2.5,0;-3.5,2,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-4.5,-2,0;-5.5,-2,0;-5,-2.5,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-7.8481,5.067,0;-7.3481,5.933,0;-10.1292,8.116,0;-9.2631,7.616,0;-11.3122,7.067,0;-10.8122,7.933,0;-8.2141,6.433,0;-8.7141,5.567,0;-9.0801,6.933,0;-9.5801,6.067,0;-5.5,0,0;-4.5,3,0;-5.5,2,0;-10.4462,6.567,0;-4.5,1,0;-10.1962,9.5981,0;-9.4462,10.0311,0;-6.25,2.567,0;-6.25,.567,0;

Duplicates ChEBI182870_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t1.sdf

Formula	C₂₈H₄₄NO₉
MW	538.66
InChIKey	ARORLPQCEINUBO-BXQHSGNENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.74
logP	3.4133
PSA	173.45
MR	144.861
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.2121
PM7_Total_Energy_ev	-6879.74082
PM7_Electronic_Energy_ev	-72797.82705
PM7_Dipole_Debye	9.22887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.184
PM7_LUMO_Energy_ev	2.468
PM7_COSMO_Area_square_ang	494.59
PM7_COSMO_Volue_cubic_ang	708.02
PM7_Electron_Affinity_ev	-2.468
PM7_Ionization_Energy_ev	5.184
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-1.358
PM7_Electronigativity_ev	1.358
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	0.2410041819132253
OPENEYE_Name	(3~{S},8~{E},10~{R},11~{S},12~{R},13~{S},14~{S},15~{E},19~{E})-3-(2-amino-2-oxo-ethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxo-henicosa-8,15,19-trienoate
SMILES	C(=CCCC=CC(C(C(C)C(C(C=C(C(=O)CCCC(CC(=O)N)CC(=O)[O-])C)C)O)O)OC)C(=O)OC
Canonical_SMILES	COC(=O)/C=C/CC/C=C/[C@@H]([C@H]([C@@H]([C@H]([C@@H](/C=C(/C(=O)CCC[C@H](CC(=O)O)CC(=O)N)C)C)O)C)O)OC
InChI	1/C28H45NO9/c1-18(22(30)12-10-11-21(16-24(29)31)17-25(32)33)15-19(2)27(35)20(3)28(36)23(37-4)13-8-6-7-9-14-26(34)38-5/h8-9,13-15,19-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/p-1/fC28H44NO9/h29H2/q-1
InChI_3D	1S/C28H45NO9/c1-18(22(30)12-10-11-21(16-24(29)31)17-25(32)33)15-19(2)27(35)20(3)28(36)23(37-4)13-8-6-7-9-14-26(34)38-5/h8-9,13-15,19-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/b13-8+,14-9+,18-15+/t19-,20-,21+,23+,27+,28+/m1/s1
AuxInfo	1/1/N:12,11,13,15,14,17,16,3,2,21,22,18,4,1,5,19,20,23,6,26,27,8,24,9,10,7,25,28,29,31,32,33,34,30,35,36,38,37/E:(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s5;s1;;;;s6;;;;;s2;s3s16;s8;s9;s10;s18;s21;w5s8s12;s4;s6;s13s25;s19s20s22;s24s26;s9;d7;d8;d9;d10;s10;s25;s28;s7s14;s15s24;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s29;s29;s35;s36;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,0,0;-5,5,0;-5,4,0;-.5,.866,0;-6.7321,5,0;-9.1962,8.7321,0;-11.9282,8,0;-4,4,0;-5.866,6.5,0;-4,2,0;1,1.7321,0;-5,-2,0;-1.5,-.866,0;-2.5,-.866,0;-7.5981,5.5,0;-9.6962,7.866,0;-11.0622,7.5,0;-8.4641,6,0;-9.3301,6.5,0;-5.866,5.5,0;-5,0,0;-5,3,0;-5,2,0;-10.1962,7,0;-5,1,0;-9.6962,9.5981,0;-1.5,.866,0;-6.7321,4,0;-8.1962,8.7321,0;-12.7942,7.5,0;-11.9282,9,0;-6,3,0;-6,1,0;0,1.7321,0;-5,-1,0;.5,0,0;-.25,-1.299,0;-3.75,-1.299,0;-3.75,.433,0;-4.567,5.25,0;-5.5,4,0;-4,4.5,0;-4,3.5,0;-3.5,4,0;-5.366,6.5,0;-6.366,6.5,0;-5.866,7,0;-4,1.5,0;-4,2.5,0;-3.5,2,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-4.5,-2,0;-5.5,-2,0;-5,-2.5,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-7.8481,5.067,0;-7.3481,5.933,0;-10.1292,8.116,0;-9.2631,7.616,0;-11.3122,7.067,0;-10.8122,7.933,0;-8.2141,6.433,0;-8.7141,5.567,0;-9.0801,6.933,0;-9.5801,6.067,0;-5.5,0,0;-4.5,3,0;-5.5,2,0;-10.4462,6.567,0;-4.5,1,0;-10.1962,9.5981,0;-9.4462,10.0311,0;-6.25,2.567,0;-6.25,.567,0;
Duplicates	ChEBI182870_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t1.sdf