CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182870_s0_t0 (97803)

Formula C₂₈H₄₅NO₉

MW 539.66

InChIKey RSNBAEGFNZIXPM-CORVGGQANA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.03

logP 3.4133

PSA 173.45

MR 144.861

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.14411

PM7_Total_Energy_ev -6891.63643

PM7_Electronic_Energy_ev -72641.00216

PM7_Dipole_Debye 8.53671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 513.27

PM7_COSMO_Volue_cubic_ang 698.86

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.610247045266517

OPENEYE_Name (3~{S},8~{S},9~{E},11~{R},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-9,15,19-trienoic acid

SMILES C(=CCCC=CC(C(C(C)C(C(=CC(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(=C/[C@@H](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/h8-9,13-15,18,20-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/f/h32H,29H2

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/h8-9,13-15,18,20-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/b13-8+,14-9+,19-15+/t18-,20+,21-,23-,27-,28-/m0/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:12,11,13,15,14,17,16,3,2,21,22,18,4,1,5,19,20,23,6,26,27,8,24,9,10,7,25,28,29,31,32,34,33,30,35,36,38,37/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;;;;s6;;;;;s2;s3s16;s8;s9;s10;s18;s21;s5s8s12;s4;s6;s13s25;s19s20s22;s24s26;s9;d7;d8;d9;d10;s10;s25;s28;s7s14;s15s24;s1;s2;s3;s4;s5;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;s23;s24;s25;s26;s27;s28;s29;s29;s34;s35;s36;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,-1.7321,0;-9.5,-.866,0;-9,-1.7321,0;-.5,.866,0;-10.5,.134,0;-12.9641,3.866,0;-15.6962,3.134,0;-9.5,-2.5981,0;-11.5,-.866,0;-7,-2.7321,0;1,1.7321,0;-5,-3.7321,0;-1.5,-.866,0;-2.5,-.866,0;-11.366,.634,0;-13.4641,3,0;-14.8301,2.634,0;-12.232,1.134,0;-13.0981,1.634,0;-10.5,-.866,0;-5,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-13.9641,2.134,0;-6,-1.7321,0;-11.9641,3.866,0;-1.5,.866,0;-9.634,.634,0;-13.4641,4.7321,0;-16.5622,2.634,0;-15.6962,4.134,0;-8,-.7321,0;-6,-.7321,0;0,1.7321,0;-5,-2.7321,0;.5,0,0;-.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-9.25,-.433,0;-9.933,-2.3481,0;-9.067,-2.8481,0;-9.75,-3.0311,0;-11.5,-.366,0;-11.5,-1.366,0;-12,-.866,0;-6.5,-2.7321,0;-7.5,-2.7321,0;-7,-3.2321,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-4.5,-3.7321,0;-5.5,-3.7321,0;-5,-4.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-11.116,1.067,0;-11.616,.201,0;-13.8971,3.25,0;-13.0311,2.75,0;-15.0801,2.201,0;-14.5801,3.067,0;-11.982,1.567,0;-12.482,.701,0;-12.8481,2.067,0;-13.3481,1.201,0;-10.5,-1.366,0;-5,-1.2321,0;-8,-2.2321,0;-7,-1.2321,0;-14.2141,1.701,0;-6,-2.2321,0;-11.7141,3.433,0;-11.7141,4.299,0;-16.1292,4.384,0;-7.567,-.4821,0;-5.567,-.4821,0;

Duplicates ChEBI182870_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t0.sdf

Formula	C₂₈H₄₅NO₉
MW	539.66
InChIKey	RSNBAEGFNZIXPM-CORVGGQANA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.03
logP	3.4133
PSA	173.45
MR	144.861
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.14411
PM7_Total_Energy_ev	-6891.63643
PM7_Electronic_Energy_ev	-72641.00216
PM7_Dipole_Debye	8.53671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	513.27
PM7_COSMO_Volue_cubic_ang	698.86
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.610247045266517
OPENEYE_Name	(3~{S},8~{S},9~{E},11~{R},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-9,15,19-trienoic acid
SMILES	C(=CCCC=CC(C(C(C)C(C(=CC(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(=C/[C@@H](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/h8-9,13-15,18,20-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/f/h32H,29H2
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/h8-9,13-15,18,20-21,23,27-28,35-36H,6-7,10-12,16-17H2,1-5H3,(H2,29,31)(H,32,33)/b13-8+,14-9+,19-15+/t18-,20+,21-,23-,27-,28-/m0/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:12,11,13,15,14,17,16,3,2,21,22,18,4,1,5,19,20,23,6,26,27,8,24,9,10,7,25,28,29,31,32,34,33,30,35,36,38,37/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;;;;s6;;;;;s2;s3s16;s8;s9;s10;s18;s21;s5s8s12;s4;s6;s13s25;s19s20s22;s24s26;s9;d7;d8;d9;d10;s10;s25;s28;s7s14;s15s24;s1;s2;s3;s4;s5;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;s23;s24;s25;s26;s27;s28;s29;s29;s34;s35;s36;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,-1.7321,0;-9.5,-.866,0;-9,-1.7321,0;-.5,.866,0;-10.5,.134,0;-12.9641,3.866,0;-15.6962,3.134,0;-9.5,-2.5981,0;-11.5,-.866,0;-7,-2.7321,0;1,1.7321,0;-5,-3.7321,0;-1.5,-.866,0;-2.5,-.866,0;-11.366,.634,0;-13.4641,3,0;-14.8301,2.634,0;-12.232,1.134,0;-13.0981,1.634,0;-10.5,-.866,0;-5,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-13.9641,2.134,0;-6,-1.7321,0;-11.9641,3.866,0;-1.5,.866,0;-9.634,.634,0;-13.4641,4.7321,0;-16.5622,2.634,0;-15.6962,4.134,0;-8,-.7321,0;-6,-.7321,0;0,1.7321,0;-5,-2.7321,0;.5,0,0;-.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-9.25,-.433,0;-9.933,-2.3481,0;-9.067,-2.8481,0;-9.75,-3.0311,0;-11.5,-.366,0;-11.5,-1.366,0;-12,-.866,0;-6.5,-2.7321,0;-7.5,-2.7321,0;-7,-3.2321,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-4.5,-3.7321,0;-5.5,-3.7321,0;-5,-4.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-11.116,1.067,0;-11.616,.201,0;-13.8971,3.25,0;-13.0311,2.75,0;-15.0801,2.201,0;-14.5801,3.067,0;-11.982,1.567,0;-12.482,.701,0;-12.8481,2.067,0;-13.3481,1.201,0;-10.5,-1.366,0;-5,-1.2321,0;-8,-2.2321,0;-7,-1.2321,0;-14.2141,1.701,0;-6,-2.2321,0;-11.7141,3.433,0;-11.7141,4.299,0;-16.1292,4.384,0;-7.567,-.4821,0;-5.567,-.4821,0;
Duplicates	ChEBI182870_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182870_s0_t0.sdf