CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192411_s0 (106030)

Formula C₃₁H₃₀O₁₀

MW 562.57

InChIKey DHSZUELPJXKISQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.95

logP 5.0975

PSA 152.73

MR 153.229

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.47932

PM7_Total_Energy_ev -7162.30964

PM7_Electronic_Energy_ev -71528.62423

PM7_Dipole_Debye 3.06777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 509.84

PM7_COSMO_Volue_cubic_ang 648.7

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.6757841184387616

OPENEYE_Name methyl (7~{S})-21-[(~{E})-3-hydroperoxy-3-methyl-but-1-enyl]-7,14-dihydroxy-9-isopropenyl-18,18-dimethyl-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(c4C=CC(C)(C)OO)OC(C=C5)(C)C)O

Canonical_SMILES COC(=O)[C@]1(O)CC(=O)c2c1c(cc1c2oc2c(c1=O)c(O)c1c(c2/C=C/C(OO)(C)C)OC(C=C1)(C)C)C(=C)C

InChI 1/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3

InChI_3D 1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+/t31-/m0/s1

AuxInfo 1/0/N:17,25,26,27,28,29,30,13,18,14,19,1,22,20,4,7,6,2,16,3,5,8,12,15,10,11,9,21,24,31,23,33,37,32,34,38,39,40,35,36,41/E:(3,4)(5,6)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;s2d3;d4s7;s5d7;s4d5;s4;d13;s2s5;s3;;s7;w18;s6d17;;s16;s8s21s22;s14;s20;s24;s24;;;;s19s28s29;d15;d16;d21;s9s11;s10s24;s12;s23;;s21s30;s31s39;s1;s13;s14;s17;s17;s18;s19;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;s38;s39;/rC:;-.5,.866,0;1,1.7321,0;-3.5,2.5981,0;-2,1.7321,0;1,0,0;-2,3.4641,0;1.5,.866,0;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;-1.5,4.3301,0;-2,5.1962,0;1.875,-1.5155,0;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;-6.1445,4.9287,0;-4.1961,6.0535,0;-.634,5.5622,0;-2.366,6.5622,0;5.7281,1.94,0;-1.5,6.0622,0;-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;-1.5,7.7942,0;4.7281,1.94,0;-1,6.9282,0;-.25,-.433,0;-4.75,2.1651,0;-5.5,3.4641,0;3.125,-1.9486,0;3.125,-1.0825,0;-1,4.3301,0;-2.5,5.1962,0;2.7372,2.544,0;3.0718,1.9645,0;.942,-2.1316,0;1.808,-2.6316,0;1.125,-2.8146,0;-6.3155,4.4588,0;-5.9734,5.3985,0;-6.6143,5.0997,0;-4.6885,6.1404,0;-3.7037,5.9667,0;-4.1093,6.5459,0;-.884,5.1292,0;-.384,5.9952,0;-.201,5.3122,0;-2.116,6.9952,0;-2.616,6.1292,0;-2.799,6.8122,0;5.7281,2.44,0;5.7281,1.44,0;6.2281,1.94,0;-3.25,.433,0;3.0394,-.124,0;-1.25,8.2272,0;

Duplicates ChEBI192411_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192411_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192411_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192411_s0.sdf

Formula	C₃₁H₃₀O₁₀
MW	562.57
InChIKey	DHSZUELPJXKISQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.95
logP	5.0975
PSA	152.73
MR	153.229
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.47932
PM7_Total_Energy_ev	-7162.30964
PM7_Electronic_Energy_ev	-71528.62423
PM7_Dipole_Debye	3.06777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	509.84
PM7_COSMO_Volue_cubic_ang	648.7
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.6757841184387616
OPENEYE_Name	methyl (7~{S})-21-[(~{E})-3-hydroperoxy-3-methyl-but-1-enyl]-7,14-dihydroxy-9-isopropenyl-18,18-dimethyl-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(c4C=CC(C)(C)OO)OC(C=C5)(C)C)O
Canonical_SMILES	COC(=O)[C@]1(O)CC(=O)c2c1c(cc1c2oc2c(c1=O)c(O)c1c(c2/C=C/C(OO)(C)C)OC(C=C1)(C)C)C(=C)C
InChI	1/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3
InChI_3D	1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+/t31-/m0/s1
AuxInfo	1/0/N:17,25,26,27,28,29,30,13,18,14,19,1,22,20,4,7,6,2,16,3,5,8,12,15,10,11,9,21,24,31,23,33,37,32,34,38,39,40,35,36,41/E:(3,4)(5,6)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;s2d3;d4s7;s5d7;s4d5;s4;d13;s2s5;s3;;s7;w18;s6d17;;s16;s8s21s22;s14;s20;s24;s24;;;;s19s28s29;d15;d16;d21;s9s11;s10s24;s12;s23;;s21s30;s31s39;s1;s13;s14;s17;s17;s18;s19;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;s38;s39;/rC:;-.5,.866,0;1,1.7321,0;-3.5,2.5981,0;-2,1.7321,0;1,0,0;-2,3.4641,0;1.5,.866,0;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;-1.5,4.3301,0;-2,5.1962,0;1.875,-1.5155,0;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;-6.1445,4.9287,0;-4.1961,6.0535,0;-.634,5.5622,0;-2.366,6.5622,0;5.7281,1.94,0;-1.5,6.0622,0;-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;-1.5,7.7942,0;4.7281,1.94,0;-1,6.9282,0;-.25,-.433,0;-4.75,2.1651,0;-5.5,3.4641,0;3.125,-1.9486,0;3.125,-1.0825,0;-1,4.3301,0;-2.5,5.1962,0;2.7372,2.544,0;3.0718,1.9645,0;.942,-2.1316,0;1.808,-2.6316,0;1.125,-2.8146,0;-6.3155,4.4588,0;-5.9734,5.3985,0;-6.6143,5.0997,0;-4.6885,6.1404,0;-3.7037,5.9667,0;-4.1093,6.5459,0;-.884,5.1292,0;-.384,5.9952,0;-.201,5.3122,0;-2.116,6.9952,0;-2.616,6.1292,0;-2.799,6.8122,0;5.7281,2.44,0;5.7281,1.44,0;6.2281,1.94,0;-3.25,.433,0;3.0394,-.124,0;-1.25,8.2272,0;
Duplicates	ChEBI192411_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192411_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192411_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192411_s0.sdf