CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190061_s0 (104160)

Formula C₃₁H₃₀O₈

MW 530.57

InChIKey RYPVESRWZADKJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 5.3248

PSA 123.27

MR 149.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.18434

PM7_Total_Energy_ev -6574.55805

PM7_Electronic_Energy_ev -65262.13541

PM7_Dipole_Debye 2.58459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 494.42

PM7_COSMO_Volue_cubic_ang 624.74

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 3.515507530730785

OPENEYE_Name methyl (7~{S})-7,14-dihydroxy-9-isopropenyl-18,18-dimethyl-21-(3-methylbut-2-enyl)-5,12-dioxo-2,19-dioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{15,20}]henicosa-1(21),3,8,10,13,15(20),16-heptaene-7-carboxylate

SMILES c1c2c(c3c(c1C(=C)C)C(CC3=O)(C(=O)OC)O)oc4c(c2=O)c(c5c(c4CC=C(C)C)OC(C=C5)(C)C)O

Canonical_SMILES COC(=O)[C@]1(O)CC(=O)c2c1c(cc1c2oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)C(=C)C

InChI 1/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3

InChI_3D 1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3/t31-/m0/s1

AuxInfo 1/0/N:26,27,17,25,28,29,30,18,31,13,14,1,22,20,19,4,8,6,2,16,3,5,7,12,15,10,11,9,21,24,23,33,37,32,34,38,39,35,36/E:(1,2)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;;s2d3;d4s8;s5d8;s4d5;s4;d13;s2s5;s3;;;s6d17;d18;;s16;s7s21s22;s14;s19;s20;s20;s24;s24;;s8s18;d15;d16;d21;s9s11;s10s24;s12;s23;s21s30;s1;s13;s14;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;/rC:;-.5,.866,0;1,1.7321,0;-3.5,2.5981,0;-2,1.7321,0;1,0,0;1.5,.866,0;-2,3.4641,0;0,1.7321,0;-3,3.4641,0;-1.5,2.5981,0;-3,1.7321,0;-4.5,2.5981,0;-5,3.4641,0;-1.5,.866,0;1.6691,2.4752,0;2.875,-1.5155,0;-1,5.1962,0;1.875,-1.5155,0;-1.5,6.0622,0;4.2281,1.0739,0;2.5827,2.0685,0;2.4781,1.0739,0;-4.5,4.3301,0;1.375,-2.3816,0;-2.5,6.0622,0;-1,6.9282,0;-6.1445,4.9287,0;-4.3263,5.3149,0;5.7281,1.94,0;-1.5,4.3301,0;-2,0,0;1.4612,3.4533,0;4.7281,.2079,0;-.5,2.5981,0;-3.5,4.3301,0;-3.5,.866,0;2.5827,.0794,0;4.7281,1.94,0;-.25,-.433,0;-4.75,2.1651,0;-5.5,3.4641,0;3.125,-1.9486,0;3.125,-1.0825,0;-.5,5.1962,0;2.7372,2.544,0;3.0718,1.9645,0;.942,-2.1316,0;1.808,-2.6316,0;1.125,-2.8146,0;-2.5,5.5622,0;-2.5,6.5622,0;-3,6.0622,0;-1.433,7.1782,0;-.567,6.6782,0;-.75,7.3612,0;-6.3155,4.4588,0;-5.9734,5.3985,0;-6.6143,5.0997,0;-4.8188,5.4018,0;-3.8339,5.2281,0;-4.2395,5.8073,0;5.7281,2.44,0;5.7281,1.44,0;6.2281,1.94,0;-1.067,4.0801,0;-1.933,4.5801,0;-3.25,.433,0;3.0394,-.124,0;

Duplicates ChEBI190061_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190061_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190061_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190061_s0.sdf

Formula	C₃₁H₃₀O₈
MW	530.57
InChIKey	RYPVESRWZADKJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	5.3248
PSA	123.27
MR	149.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.18434
PM7_Total_Energy_ev	-6574.55805
PM7_Electronic_Energy_ev	-65262.13541
PM7_Dipole_Debye	2.58459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	494.42
PM7_COSMO_Volue_cubic_ang	624.74
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	3.515507530730785
OPENEYE_Name	methyl (7~{S})-7,14-dihydroxy-9-isopropenyl-18,18-dimethyl-21-(3-methylbut-2-enyl)-5,12-dioxo-2,19-dioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{15,20}]henicosa-1(21),3,8,10,13,15(20),16-heptaene-7-carboxylate
SMILES	c1c2c(c3c(c1C(=C)C)C(CC3=O)(C(=O)OC)O)oc4c(c2=O)c(c5c(c4CC=C(C)C)OC(C=C5)(C)C)O
Canonical_SMILES	COC(=O)[C@]1(O)CC(=O)c2c1c(cc1c2oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)C(=C)C
InChI	1/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3
InChI_3D	1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3/t31-/m0/s1
AuxInfo	1/0/N:26,27,17,25,28,29,30,18,31,13,14,1,22,20,19,4,8,6,2,16,3,5,7,12,15,10,11,9,21,24,23,33,37,32,34,38,39,35,36/E:(1,2)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;;s2d3;d4s8;s5d8;s4d5;s4;d13;s2s5;s3;;;s6d17;d18;;s16;s7s21s22;s14;s19;s20;s20;s24;s24;;s8s18;d15;d16;d21;s9s11;s10s24;s12;s23;s21s30;s1;s13;s14;s17;s17;s18;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;/rC:;-.5,.866,0;1,1.7321,0;-3.5,2.5981,0;-2,1.7321,0;1,0,0;1.5,.866,0;-2,3.4641,0;0,1.7321,0;-3,3.4641,0;-1.5,2.5981,0;-3,1.7321,0;-4.5,2.5981,0;-5,3.4641,0;-1.5,.866,0;1.6691,2.4752,0;2.875,-1.5155,0;-1,5.1962,0;1.875,-1.5155,0;-1.5,6.0622,0;4.2281,1.0739,0;2.5827,2.0685,0;2.4781,1.0739,0;-4.5,4.3301,0;1.375,-2.3816,0;-2.5,6.0622,0;-1,6.9282,0;-6.1445,4.9287,0;-4.3263,5.3149,0;5.7281,1.94,0;-1.5,4.3301,0;-2,0,0;1.4612,3.4533,0;4.7281,.2079,0;-.5,2.5981,0;-3.5,4.3301,0;-3.5,.866,0;2.5827,.0794,0;4.7281,1.94,0;-.25,-.433,0;-4.75,2.1651,0;-5.5,3.4641,0;3.125,-1.9486,0;3.125,-1.0825,0;-.5,5.1962,0;2.7372,2.544,0;3.0718,1.9645,0;.942,-2.1316,0;1.808,-2.6316,0;1.125,-2.8146,0;-2.5,5.5622,0;-2.5,6.5622,0;-3,6.0622,0;-1.433,7.1782,0;-.567,6.6782,0;-.75,7.3612,0;-6.3155,4.4588,0;-5.9734,5.3985,0;-6.6143,5.0997,0;-4.8188,5.4018,0;-3.8339,5.2281,0;-4.2395,5.8073,0;5.7281,2.44,0;5.7281,1.44,0;6.2281,1.94,0;-1.067,4.0801,0;-1.933,4.5801,0;-3.25,.433,0;3.0394,-.124,0;
Duplicates	ChEBI190061_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190061_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190061_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190061_s0.sdf