CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181982_s0_t0 (97301)

Formula C₂₇H₄₃NO₉

MW 525.64

InChIKey IZBWUVKNXOGJSA-SOIFMCDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.28

logP 3.3249

PSA 184.45

MR 140.541

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.4806

PM7_Total_Energy_ev -6742.229

PM7_Electronic_Energy_ev -71891.36307

PM7_Dipole_Debye 7.30583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 463.85

PM7_COSMO_Volue_cubic_ang 698.53

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 3.0347505838393274

OPENEYE_Name (2~{E},6~{E},8~{S},9~{S},10~{R},11~{R},12~{E},14~{S},19~{S})-19-(2-amino-2-oxo-ethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-henicosa-2,6,12-trienedioic 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)O

Canonical_SMILES CO[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)/C=C/CC/C=C/C(=O)O

InChI 1/C27H43NO9/c1-17(21(29)11-9-10-20(15-23(28)30)16-25(33)34)14-18(2)26(35)19(3)27(36)22(37-4)12-7-5-6-8-13-24(31)32/h7-8,12-14,17,19-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/f/h31,33H,28H2

InChI_3D 1S/C27H43NO9/c1-17(21(29)11-9-10-20(15-23(28)30)16-25(33)34)14-18(2)26(35)19(3)27(36)22(37-4)12-7-5-6-8-13-24(31)32/h7-8,12-14,17,19-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/b12-7+,13-8+,18-14+/t17-,19+,20-,22-,26-,27-/m0/s1

AuxInfo 1/1/N:12,11,13,14,16,15,3,2,20,21,17,4,1,5,18,19,22,6,25,26,8,23,9,7,10,24,27,28,30,31,29,33,32,34,35,36,37/E:(31,32)(33,34)/F:12,11,13,14,16,15,3,2,20,21,17,4,1,5,18,19,22,6,25,26,8,23,9,7,10,24,27,28,30,31,33,29,34,32,35,36,37/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;;;;s6;;;;s2;s3s15;s8;s9;s10;s17;s20;s5s8s12;s4;s6;s13s24;s18s19s21;s23s25;s9;d7;d8;d9;d10;s7;s10;s24;s27;s14s23;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s33;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;-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;0,1.7321,0;-15.6962,4.134,0;-8,-.7321,0;-6,-.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;-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;-.25,2.1651,0;-16.1292,4.384,0;-7.567,-.4821,0;-5.567,-.4821,0;

Duplicates ChEBI181982_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t0.sdf

Formula	C₂₇H₄₃NO₉
MW	525.64
InChIKey	IZBWUVKNXOGJSA-SOIFMCDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.28
logP	3.3249
PSA	184.45
MR	140.541
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.4806
PM7_Total_Energy_ev	-6742.229
PM7_Electronic_Energy_ev	-71891.36307
PM7_Dipole_Debye	7.30583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	463.85
PM7_COSMO_Volue_cubic_ang	698.53
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	3.0347505838393274
OPENEYE_Name	(2~{E},6~{E},8~{S},9~{S},10~{R},11~{R},12~{E},14~{S},19~{S})-19-(2-amino-2-oxo-ethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-henicosa-2,6,12-trienedioic 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)O
Canonical_SMILES	CO[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)/C=C/CC/C=C/C(=O)O
InChI	1/C27H43NO9/c1-17(21(29)11-9-10-20(15-23(28)30)16-25(33)34)14-18(2)26(35)19(3)27(36)22(37-4)12-7-5-6-8-13-24(31)32/h7-8,12-14,17,19-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/f/h31,33H,28H2
InChI_3D	1S/C27H43NO9/c1-17(21(29)11-9-10-20(15-23(28)30)16-25(33)34)14-18(2)26(35)19(3)27(36)22(37-4)12-7-5-6-8-13-24(31)32/h7-8,12-14,17,19-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/b12-7+,13-8+,18-14+/t17-,19+,20-,22-,26-,27-/m0/s1
AuxInfo	1/1/N:12,11,13,14,16,15,3,2,20,21,17,4,1,5,18,19,22,6,25,26,8,23,9,7,10,24,27,28,30,31,29,33,32,34,35,36,37/E:(31,32)(33,34)/F:12,11,13,14,16,15,3,2,20,21,17,4,1,5,18,19,22,6,25,26,8,23,9,7,10,24,27,28,30,31,33,29,34,32,35,36,37/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;s1;;;;s6;;;;s2;s3s15;s8;s9;s10;s17;s20;s5s8s12;s4;s6;s13s24;s18s19s21;s23s25;s9;d7;d8;d9;d10;s7;s10;s24;s27;s14s23;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s33;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;-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;0,1.7321,0;-15.6962,4.134,0;-8,-.7321,0;-6,-.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;-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;-.25,2.1651,0;-16.1292,4.384,0;-7.567,-.4821,0;-5.567,-.4821,0;
Duplicates	ChEBI181982_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t0.sdf