CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184022 (98756)

Formula C₂₈H₃₆O₈

MW 500.59

InChIKey ZSAUXCVJDYCLRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 4.7539

PSA 92.68

MR 138.03

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.71322

PM7_Total_Energy_ev -6285.75349

PM7_Electronic_Energy_ev -65784.10768

PM7_Dipole_Debye 3.64963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 454.64

PM7_COSMO_Volue_cubic_ang 616.98

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.28880677613321

OPENEYE_Name [(9~{S},10~{S})-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaenyl] (~{Z})-2-methylbut-2-enoate

SMILES c1c2c(c(c(c1OC)OC)OC(=O)C(=CC)C)-c3c(cc(c(c3OC)OC)OC)CC(C(C2)C)(C)O

Canonical_SMILES C/C=C(C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C

InChI 1/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3

InChI_3D 1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,25,28,27,26,13,16,1,2,17,14,18,5,6,7,8,3,4,12,11,10,9,15,19,29,30,32,33,36,35,34,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;w13;s14;s5;s6;s16;s17s18;s13;s14;s18;s19;;;;;;d15;s19;s9s15;s7s24;s8s25;s10s26;s11s27;s12s28;s1;s2;s13;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;/rC:;-1.1248,4.198,0;0,1.7321,0;-.2588,2.698,0;-.5,.866,0;-1.1248,3.198,0;1,0,0;-.2588,4.698,0;1,1.7321,0;.6072,3.198,0;1.5,.866,0;.6072,4.198,0;2.875,4.9796,0;3.375,4.1136,0;2.875,3.2476,0;-1.4659,.6072,0;-2.0908,2.9392,0;-2.332,1.1072,0;-2.5908,2.0731,0;3.375,5.8457,0;4.375,4.1136,0;-2.7849,-.5832,0;-3.8282,3.3106,0;1,-1.7321,0;-1.1248,6.198,0;1.4732,1.698,0;3.75,0,0;1.4732,5.698,0;3.375,2.3816,0;-4.1063,1.1981,0;1.875,3.2476,0;1.5,-.866,0;-.2588,5.698,0;1.4732,2.698,0;3.25,.866,0;1.4732,4.698,0;-.25,-.433,0;-1.5579,4.448,0;2.375,4.9796,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;-2.832,1.1072,0;2.942,6.0957,0;3.808,5.5957,0;3.625,6.2787,0;4.375,3.6136,0;4.375,4.6136,0;4.875,4.1136,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;.567,-1.4821,0;.75,-2.1651,0;1.433,-1.9821,0;-1.3748,5.765,0;-1.5579,6.448,0;-.8748,6.631,0;.9732,1.698,0;1.9732,1.698,0;1.4732,1.198,0;3.317,-.25,0;4.183,.25,0;4,-.433,0;.9732,5.698,0;1.9732,5.698,0;1.4732,6.198,0;-4.5393,1.4481,0;

Duplicates ChEBI184022

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184022.sdf

Formula	C₂₈H₃₆O₈
MW	500.59
InChIKey	ZSAUXCVJDYCLRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	4.7539
PSA	92.68
MR	138.03
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.71322
PM7_Total_Energy_ev	-6285.75349
PM7_Electronic_Energy_ev	-65784.10768
PM7_Dipole_Debye	3.64963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	454.64
PM7_COSMO_Volue_cubic_ang	616.98
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.28880677613321
OPENEYE_Name	[(9~{S},10~{S})-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaenyl] (~{Z})-2-methylbut-2-enoate
SMILES	c1c2c(c(c(c1OC)OC)OC(=O)C(=CC)C)-c3c(cc(c(c3OC)OC)OC)CC(C(C2)C)(C)O
Canonical_SMILES	C/C=C(C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C
InChI	1/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3
InChI_3D	1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,25,28,27,26,13,16,1,2,17,14,18,5,6,7,8,3,4,12,11,10,9,15,19,29,30,32,33,36,35,34,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;w13;s14;s5;s6;s16;s17s18;s13;s14;s18;s19;;;;;;d15;s19;s9s15;s7s24;s8s25;s10s26;s11s27;s12s28;s1;s2;s13;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;/rC:;-1.1248,4.198,0;0,1.7321,0;-.2588,2.698,0;-.5,.866,0;-1.1248,3.198,0;1,0,0;-.2588,4.698,0;1,1.7321,0;.6072,3.198,0;1.5,.866,0;.6072,4.198,0;2.875,4.9796,0;3.375,4.1136,0;2.875,3.2476,0;-1.4659,.6072,0;-2.0908,2.9392,0;-2.332,1.1072,0;-2.5908,2.0731,0;3.375,5.8457,0;4.375,4.1136,0;-2.7849,-.5832,0;-3.8282,3.3106,0;1,-1.7321,0;-1.1248,6.198,0;1.4732,1.698,0;3.75,0,0;1.4732,5.698,0;3.375,2.3816,0;-4.1063,1.1981,0;1.875,3.2476,0;1.5,-.866,0;-.2588,5.698,0;1.4732,2.698,0;3.25,.866,0;1.4732,4.698,0;-.25,-.433,0;-1.5579,4.448,0;2.375,4.9796,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;-2.832,1.1072,0;2.942,6.0957,0;3.808,5.5957,0;3.625,6.2787,0;4.375,3.6136,0;4.375,4.6136,0;4.875,4.1136,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;.567,-1.4821,0;.75,-2.1651,0;1.433,-1.9821,0;-1.3748,5.765,0;-1.5579,6.448,0;-.8748,6.631,0;.9732,1.698,0;1.9732,1.698,0;1.4732,1.198,0;3.317,-.25,0;4.183,.25,0;4,-.433,0;.9732,5.698,0;1.9732,5.698,0;1.4732,6.198,0;-4.5393,1.4481,0;
Duplicates	ChEBI184022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184022.sdf