CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9632 (4409)

Formula C₃₁H₃₈O₉

MW 554.64

InChIKey RRBQYKQIAKFGIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.92

logP 4.3109

PSA 121.64

MR 143.65

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.13051

PM7_Total_Energy_ev -6976.1957

PM7_Electronic_Energy_ev -78004.58058

PM7_Dipole_Debye 7.34703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 469.1

PM7_COSMO_Volue_cubic_ang 673.26

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 2.310524188346592

OPENEYE_Name methyl 2-[(1~{R},2~{S})-2-[(1~{a}~{R},3~{S},3~{a}~{R},4~{R},5~{S},6~{R},7~{a}~{S})-4,5-diacetoxy-3-(3-furyl)-3~{a}-methyl-7-methylene-1~{a},2,3,4,5,6-hexahydroindeno[1,7~{a}-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxo-cyclohex-3-en-1-yl]acetate

SMILES c1cocc1C2CC3C4(C2(C(C(C(C4=C)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C)OC(=O)C)OC(=O)C)C)O3

Canonical_SMILES COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C

InChI 1/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3

InChI_3D 1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1

AuxInfo 1/0/N:9,24,25,27,28,26,29,30,5,1,6,2,13,31,3,8,10,11,4,14,16,7,17,12,15,18,19,21,20,23,22,33,34,32,35,40,36,38,39,37/E:(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;d8;;;;;s4s13;s8;;s13;s15;s18;s6s15s16;s7s16;s8s17;s14s19s22;s10;s11;s20;s21;s21;s23;;s12s16;d7;d10;d11;d12;s2s3;s17s22;s10s18;s11s19;s12s30;s1;s2;s3;s5;s6;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.2743,-2.9367,0;5.3745,-3.3731,0;7.1054,-3.4928,0;4.0155,-3.0375,0;5.0102,-2.9341,0;2.3978,-6.4551,0;.2985,-3.1212,0;7.758,-7.1626,0;2.7724,-.7488,0;2.0284,-1.417,0;3.6077,-3.9505,0;6.1356,-4.9423,0;3.6378,-1.2498,0;2.613,-4.0538,0;2.0262,-3.2441,0;5.3052,-4.3759,0;7.036,-4.4956,0;3.4287,-2.2277,0;2.434,-2.3311,0;2.6723,-7.4167,0;-.5298,-2.561,0;4.5883,-5.9724,0;7.3162,-5.4556,0;8.7759,-4.308,0;3.0209,-3.1408,0;7.9438,-8.8847,0;7.1681,-6.3552,0;8.0032,-3.0525,0;1.4278,-6.212,0;.2276,-4.1187,0;8.7523,-7.0554,0;.5008,1.5426,0;4.3801,-1.9199,0;3.0934,-5.7366,0;1.1978,-2.6839,0;7.3538,-8.0773,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.3088,-2.4378,0;4.9602,-3.0932,0;5.2141,-2.4776,0;5.3036,-3.339,0;2.4012,-.4138,0;3.0667,-.3446,0;1.5951,-1.6665,0;3.5722,-4.4492,0;5.7878,-5.3015,0;3.9322,-.8457,0;2.1634,-4.2725,0;1.6784,-3.6034,0;2.1915,-7.554,0;3.1531,-7.2795,0;2.8095,-7.8975,0;-.8099,-2.9752,0;-.2497,-2.1468,0;-.944,-2.2809,0;4.1322,-5.7675,0;5.0444,-6.1772,0;4.3835,-6.4285,0;6.8362,-5.5957,0;7.7962,-5.3155,0;7.4563,-5.9356,0;8.8296,-4.8051,0;8.7223,-3.8108,0;9.2731,-4.2543,0;3.4257,-2.8474,0;2.616,-3.4342,0;3.3143,-3.5456,0;7.5401,-9.1797,0;8.3475,-8.5897,0;8.2388,-9.2884,0;6.7643,-6.6502,0;7.5718,-6.0602,0;

Duplicates ChEBI9632

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9632.sdf

Formula	C₃₁H₃₈O₉
MW	554.64
InChIKey	RRBQYKQIAKFGIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.92
logP	4.3109
PSA	121.64
MR	143.65
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.13051
PM7_Total_Energy_ev	-6976.1957
PM7_Electronic_Energy_ev	-78004.58058
PM7_Dipole_Debye	7.34703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	469.1
PM7_COSMO_Volue_cubic_ang	673.26
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	2.310524188346592
OPENEYE_Name	methyl 2-[(1~{R},2~{S})-2-[(1~{a}~{R},3~{S},3~{a}~{R},4~{R},5~{S},6~{R},7~{a}~{S})-4,5-diacetoxy-3-(3-furyl)-3~{a}-methyl-7-methylene-1~{a},2,3,4,5,6-hexahydroindeno[1,7~{a}-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxo-cyclohex-3-en-1-yl]acetate
SMILES	c1cocc1C2CC3C4(C2(C(C(C(C4=C)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C)OC(=O)C)OC(=O)C)C)O3
Canonical_SMILES	COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C
InChI	1/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3
InChI_3D	1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1
AuxInfo	1/0/N:9,24,25,27,28,26,29,30,5,1,6,2,13,31,3,8,10,11,4,14,16,7,17,12,15,18,19,21,20,23,22,33,34,32,35,40,36,38,39,37/E:(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;d8;;;;;s4s13;s8;;s13;s15;s18;s6s15s16;s7s16;s8s17;s14s19s22;s10;s11;s20;s21;s21;s23;;s12s16;d7;d10;d11;d12;s2s3;s17s22;s10s18;s11s19;s12s30;s1;s2;s3;s5;s6;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.2743,-2.9367,0;5.3745,-3.3731,0;7.1054,-3.4928,0;4.0155,-3.0375,0;5.0102,-2.9341,0;2.3978,-6.4551,0;.2985,-3.1212,0;7.758,-7.1626,0;2.7724,-.7488,0;2.0284,-1.417,0;3.6077,-3.9505,0;6.1356,-4.9423,0;3.6378,-1.2498,0;2.613,-4.0538,0;2.0262,-3.2441,0;5.3052,-4.3759,0;7.036,-4.4956,0;3.4287,-2.2277,0;2.434,-2.3311,0;2.6723,-7.4167,0;-.5298,-2.561,0;4.5883,-5.9724,0;7.3162,-5.4556,0;8.7759,-4.308,0;3.0209,-3.1408,0;7.9438,-8.8847,0;7.1681,-6.3552,0;8.0032,-3.0525,0;1.4278,-6.212,0;.2276,-4.1187,0;8.7523,-7.0554,0;.5008,1.5426,0;4.3801,-1.9199,0;3.0934,-5.7366,0;1.1978,-2.6839,0;7.3538,-8.0773,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.3088,-2.4378,0;4.9602,-3.0932,0;5.2141,-2.4776,0;5.3036,-3.339,0;2.4012,-.4138,0;3.0667,-.3446,0;1.5951,-1.6665,0;3.5722,-4.4492,0;5.7878,-5.3015,0;3.9322,-.8457,0;2.1634,-4.2725,0;1.6784,-3.6034,0;2.1915,-7.554,0;3.1531,-7.2795,0;2.8095,-7.8975,0;-.8099,-2.9752,0;-.2497,-2.1468,0;-.944,-2.2809,0;4.1322,-5.7675,0;5.0444,-6.1772,0;4.3835,-6.4285,0;6.8362,-5.5957,0;7.7962,-5.3155,0;7.4563,-5.9356,0;8.8296,-4.8051,0;8.7223,-3.8108,0;9.2731,-4.2543,0;3.4257,-2.8474,0;2.616,-3.4342,0;3.3143,-3.5456,0;7.5401,-9.1797,0;8.3475,-8.5897,0;8.2388,-9.2884,0;6.7643,-6.6502,0;7.5718,-6.0602,0;
Duplicates	ChEBI9632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9632.sdf