CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181982_s0_t1 (97302)

Formula C₂₇H₄₁NO₉

MW 523.62

InChIKey DFNTYGVAONYNKI-WEVZMASLNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.71

logP 3.3249

PSA 184.45

MR 140.541

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.14158

PM7_Total_Energy_ev -6717.12299

PM7_Electronic_Energy_ev -69476.12678

PM7_Dipole_Debye 19.86318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.909

PM7_LUMO_Energy_ev 4.497

PM7_COSMO_Area_square_ang 482.68

PM7_COSMO_Volue_cubic_ang 684.95

PM7_Electron_Affinity_ev -4.497

PM7_Ionization_Energy_ev 2.909

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev 0.794

PM7_Electronigativity_ev -0.794

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 0.08512503375641371

OPENEYE_Name (2~{E},6~{E},8~{S},9~{S},10~{R},11~{S},12~{R},13~{Z},19~{S})-19-(2-amino-2-oxo-ethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-henicosa-2,6,13-trienedioate

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)[O-]

Canonical_SMILES CO[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)/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/h7-8,12-14,18-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/p-2/fC27H41NO9/h28H2/q-2

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/h7-8,12-14,18-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/b12-7+,13-8+,17-14-/t18-,19-,20+,22+,26+,27+/m1/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:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s5;s1;;;;s6;;;;s2;s3s15;s8;s9;s10;s17;s20;w5s8s12;s4;s6;s13s24;s18s19s21;s23s25;s9;d7;d8;d9;d10;s7;s10;s24;s27;s14s23;s1;s2;s3;s4;s5;s6;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;s23;s24;s25;s26;s27;s28;s28;s35;s36;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,-1.7321,0;-9,-2.7321,0;-9,-1.7321,0;-.5,.866,0;-10.732,-2.7321,0;-15.1962,-3,0;-15.9282,-5.7321,0;-10,-1.7321,0;-9.866,-4.2321,0;-7,-2.7321,0;-5,-3.7321,0;-1.5,-.866,0;-2.5,-.866,0;-11.5981,-3.2321,0;-14.6962,-3.866,0;-15.0622,-5.2321,0;-12.4641,-3.7321,0;-13.3301,-4.2321,0;-9.866,-3.2321,0;-5,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-14.1962,-4.7321,0;-6,-1.7321,0;-14.6962,-2.134,0;-1.5,.866,0;-10.732,-1.7321,0;-16.1962,-3,0;-15.9282,-6.7321,0;0,1.7321,0;-16.7942,-5.232,0;-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;-8.567,-2.9821,0;-9,-1.2321,0;-10,-2.2321,0;-10,-1.2321,0;-10.5,-1.7321,0;-10.366,-4.2321,0;-9.366,-4.2321,0;-9.866,-4.7321,0;-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;-11.3481,-3.6651,0;-11.8481,-2.799,0;-15.1292,-4.116,0;-14.2631,-3.616,0;-14.8122,-5.6651,0;-15.3122,-4.799,0;-12.2141,-4.1651,0;-12.7141,-3.299,0;-13.0801,-4.6651,0;-13.5801,-3.799,0;-5,-1.2321,0;-8,-2.2321,0;-7,-1.2321,0;-13.9462,-5.1651,0;-6,-2.2321,0;-14.1962,-2.134,0;-14.9462,-1.701,0;-8.433,-.4821,0;-5.567,-.4821,0;

Duplicates ChEBI181982_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t1.sdf

Formula	C₂₇H₄₁NO₉
MW	523.62
InChIKey	DFNTYGVAONYNKI-WEVZMASLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.71
logP	3.3249
PSA	184.45
MR	140.541
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.14158
PM7_Total_Energy_ev	-6717.12299
PM7_Electronic_Energy_ev	-69476.12678
PM7_Dipole_Debye	19.86318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.909
PM7_LUMO_Energy_ev	4.497
PM7_COSMO_Area_square_ang	482.68
PM7_COSMO_Volue_cubic_ang	684.95
PM7_Electron_Affinity_ev	-4.497
PM7_Ionization_Energy_ev	2.909
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	0.794
PM7_Electronigativity_ev	-0.794
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	0.08512503375641371
OPENEYE_Name	(2~{E},6~{E},8~{S},9~{S},10~{R},11~{S},12~{R},13~{Z},19~{S})-19-(2-amino-2-oxo-ethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-henicosa-2,6,13-trienedioate
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)[O-]
Canonical_SMILES	CO[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)/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/h7-8,12-14,18-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/p-2/fC27H41NO9/h28H2/q-2
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/h7-8,12-14,18-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)/b12-7+,13-8+,17-14-/t18-,19-,20+,22+,26+,27+/m1/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:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s5;s1;;;;s6;;;;s2;s3s15;s8;s9;s10;s17;s20;w5s8s12;s4;s6;s13s24;s18s19s21;s23s25;s9;d7;d8;d9;d10;s7;s10;s24;s27;s14s23;s1;s2;s3;s4;s5;s6;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;s23;s24;s25;s26;s27;s28;s28;s35;s36;/rC:;-.5,-.866,0;-3.5,-.866,0;-4,-1.7321,0;-9,-2.7321,0;-9,-1.7321,0;-.5,.866,0;-10.732,-2.7321,0;-15.1962,-3,0;-15.9282,-5.7321,0;-10,-1.7321,0;-9.866,-4.2321,0;-7,-2.7321,0;-5,-3.7321,0;-1.5,-.866,0;-2.5,-.866,0;-11.5981,-3.2321,0;-14.6962,-3.866,0;-15.0622,-5.2321,0;-12.4641,-3.7321,0;-13.3301,-4.2321,0;-9.866,-3.2321,0;-5,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-14.1962,-4.7321,0;-6,-1.7321,0;-14.6962,-2.134,0;-1.5,.866,0;-10.732,-1.7321,0;-16.1962,-3,0;-15.9282,-6.7321,0;0,1.7321,0;-16.7942,-5.232,0;-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;-8.567,-2.9821,0;-9,-1.2321,0;-10,-2.2321,0;-10,-1.2321,0;-10.5,-1.7321,0;-10.366,-4.2321,0;-9.366,-4.2321,0;-9.866,-4.7321,0;-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;-11.3481,-3.6651,0;-11.8481,-2.799,0;-15.1292,-4.116,0;-14.2631,-3.616,0;-14.8122,-5.6651,0;-15.3122,-4.799,0;-12.2141,-4.1651,0;-12.7141,-3.299,0;-13.0801,-4.6651,0;-13.5801,-3.799,0;-5,-1.2321,0;-8,-2.2321,0;-7,-1.2321,0;-13.9462,-5.1651,0;-6,-2.2321,0;-14.1962,-2.134,0;-14.9462,-1.701,0;-8.433,-.4821,0;-5.567,-.4821,0;
Duplicates	ChEBI181982_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181982_s0_t1.sdf