CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4830 (1997)

Formula C₂₉H₃₈O₁₁

MW 562.61

InChIKey FKJNCBGJYUAKQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 15

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.34

logP 0.1028

PSA 164.51

MR 134.197

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.99798

PM7_Total_Energy_ev -7322.27216

PM7_Electronic_Energy_ev -76540.35798

PM7_Dipole_Debye 7.62808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 480.97

PM7_COSMO_Volue_cubic_ang 631.48

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.759100342354092

OPENEYE_Name (1~{S},2~{S},3~{S},5~{R},6~{R},9~{R},10~{R},12~{S},14~{R},16~{R},18~{S},20~{R},22~{R},23~{S},25~{R})-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2~{H}-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-4-one

SMILES C1=C(COC1=O)C2CCC3(C2(C(=O)C(C4C35C(O5)CC6C4(CC7C(C6)OC8C(O7)(C(CC(O8)C)O)O)C)O)C)O

Canonical_SMILES C[C@@H]1C[C@@H](O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O

InChI 1/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3

InChI_3D 1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1

AuxInfo 1/0/N:27,29,28,6,7,11,1,8,9,10,5,20,2,14,12,16,18,19,17,3,13,15,4,21,23,22,25,24,26,38,30,37,31,39,40,32,36,33,35,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;;;s2s6;s4;s8s9;s13;s8;s9;s10s16;s11;s11;;s4s12;s10s14s15;s15s17;s7s22s24;s19s21;s20;s22;s23;d3;d4;s3s5;s16s21;s17s24;s18s26;s20s21;s13;s19;s25;s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s37;s38;s39;s40;/rC:;1.0015,0,0;-.3065,.9518,0;3.3253,-1.3764,0;1.3133,.9518,0;.7217,-1.3087,0;.9284,-2.2871,0;4.27,-5.6317,0;2.6886,-4.9253,0;5.0857,-3.8056,0;8.8354,-6.0281,0;1.5883,-.8097,0;3.9121,-2.1861,0;3.6832,-4.822,0;3.5043,-3.0992,0;5.2647,-5.5284,0;2.1018,-4.1156,0;5.6725,-4.6153,0;8.2486,-5.2184,0;8.4276,-6.9412,0;6.8461,-6.2348,0;2.3306,-1.4798,0;4.0911,-3.9089,0;2.5096,-3.2025,0;1.9228,-2.3928,0;7.254,-5.3217,0;8.3034,-8.6868,0;2.8734,.1839,0;3.0964,-4.0123,0;-1.2577,1.2604,0;3.7331,-.4634,0;.5008,1.5426,0;5.8515,-6.3381,0;1.515,-3.3059,0;6.6672,-4.512,0;7.433,-7.0445,0;4.6076,-1.4676,0;7.9742,-4.2568,0;2.9175,-2.2895,0;7.8408,-6.1314,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;.246,-1.4626,0;.5189,-.8517,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;2.8258,-5.4061,0;2.2389,-5.144,0;4.9485,-3.3248,0;5.5354,-3.587,0;9.1832,-5.6689,0;9.2496,-6.3082,0;1.9603,-.4756,0;4.3263,-2.4662,0;4.1806,-4.7703,0;4.0016,-3.0475,0;5.762,-5.4767,0;1.6969,-4.409,0;5.1752,-4.667,0;8.6983,-4.9998,0;8.9126,-7.0627,0;6.6422,-6.6913,0;8.8022,-8.7222,0;7.8047,-8.6513,0;8.2679,-9.1855,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;3.1481,-4.5096,0;3.0448,-3.5149,0;2.5991,-4.0639,0;5.0926,-1.5892,0;8.3219,-3.8976,0;3.1214,-1.833,0;7.6369,-6.588,0;

Duplicates ChEBI4830

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4830.sdf

Formula	C₂₉H₃₈O₁₁
MW	562.61
InChIKey	FKJNCBGJYUAKQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	15
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.34
logP	0.1028
PSA	164.51
MR	134.197
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.99798
PM7_Total_Energy_ev	-7322.27216
PM7_Electronic_Energy_ev	-76540.35798
PM7_Dipole_Debye	7.62808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	480.97
PM7_COSMO_Volue_cubic_ang	631.48
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.759100342354092
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R},6~{R},9~{R},10~{R},12~{S},14~{R},16~{R},18~{S},20~{R},22~{R},23~{S},25~{R})-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2~{H}-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-4-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(=O)C(C4C35C(O5)CC6C4(CC7C(C6)OC8C(O7)(C(CC(O8)C)O)O)C)O)C)O
Canonical_SMILES	C[C@@H]1C[C@@H](O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O
InChI	1/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3
InChI_3D	1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
AuxInfo	1/0/N:27,29,28,6,7,11,1,8,9,10,5,20,2,14,12,16,18,19,17,3,13,15,4,21,23,22,25,24,26,38,30,37,31,39,40,32,36,33,35,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;;;s2s6;s4;s8s9;s13;s8;s9;s10s16;s11;s11;;s4s12;s10s14s15;s15s17;s7s22s24;s19s21;s20;s22;s23;d3;d4;s3s5;s16s21;s17s24;s18s26;s20s21;s13;s19;s25;s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s37;s38;s39;s40;/rC:;1.0015,0,0;-.3065,.9518,0;3.3253,-1.3764,0;1.3133,.9518,0;.7217,-1.3087,0;.9284,-2.2871,0;4.27,-5.6317,0;2.6886,-4.9253,0;5.0857,-3.8056,0;8.8354,-6.0281,0;1.5883,-.8097,0;3.9121,-2.1861,0;3.6832,-4.822,0;3.5043,-3.0992,0;5.2647,-5.5284,0;2.1018,-4.1156,0;5.6725,-4.6153,0;8.2486,-5.2184,0;8.4276,-6.9412,0;6.8461,-6.2348,0;2.3306,-1.4798,0;4.0911,-3.9089,0;2.5096,-3.2025,0;1.9228,-2.3928,0;7.254,-5.3217,0;8.3034,-8.6868,0;2.8734,.1839,0;3.0964,-4.0123,0;-1.2577,1.2604,0;3.7331,-.4634,0;.5008,1.5426,0;5.8515,-6.3381,0;1.515,-3.3059,0;6.6672,-4.512,0;7.433,-7.0445,0;4.6076,-1.4676,0;7.9742,-4.2568,0;2.9175,-2.2895,0;7.8408,-6.1314,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;.246,-1.4626,0;.5189,-.8517,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;2.8258,-5.4061,0;2.2389,-5.144,0;4.9485,-3.3248,0;5.5354,-3.587,0;9.1832,-5.6689,0;9.2496,-6.3082,0;1.9603,-.4756,0;4.3263,-2.4662,0;4.1806,-4.7703,0;4.0016,-3.0475,0;5.762,-5.4767,0;1.6969,-4.409,0;5.1752,-4.667,0;8.6983,-4.9998,0;8.9126,-7.0627,0;6.6422,-6.6913,0;8.8022,-8.7222,0;7.8047,-8.6513,0;8.2679,-9.1855,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;3.1481,-4.5096,0;3.0448,-3.5149,0;2.5991,-4.0639,0;5.0926,-1.5892,0;8.3219,-3.8976,0;3.1214,-1.833,0;7.6369,-6.588,0;
Duplicates	ChEBI4830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4830.sdf