CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188629_t1 (102936)

Formula C₃₂H₃₉O₁₁

MW 599.65

InChIKey IVGOLSRQIZXSHL-CTYKLNLNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.74

logP 2.4917

PSA 172.96

MR 150.413

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.09449

PM7_Total_Energy_ev -7706.05848

PM7_Electronic_Energy_ev -88273.03048

PM7_Dipole_Debye 22.81711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.421

PM7_LUMO_Energy_ev 1.885

PM7_COSMO_Area_square_ang 481.1

PM7_COSMO_Volue_cubic_ang 707.1

PM7_Electron_Affinity_ev -1.885

PM7_Ionization_Energy_ev 4.421

PM7_Energy_Gap_ev 6.306

PM7_Global_Hardness_ev 3.153

PM7_Global_Softness_ev 0.3171582619727244

PM7_Chemical_Potential_ev -1.268

PM7_Electronigativity_ev 1.268

PM7_Back_Donation_Energy_ev -0.78825

PM7_Electrophilicity_ev 0.25496733269901684

OPENEYE_Name (1~{R},2~{R},3~{S},4~{S},10~{S},12~{R},13~{R},14~{R},15~{S},18~{S})-15-(3-furyl)-18-hydroxy-4-(hydroxymethyl)-13-[(2~{R},3~{R})-2-hydroxy-3-methyl-pentanoyl]oxy-2,4,14-trimethyl-19-methylene-6,17-dioxo-5,11-dioxapentacyclo[10.7.0.0^{2,10}.0^{3,7}.0^{14,18}]nonadec-7-en-8-olate

SMILES c1cocc1C2CC(=O)C3(C2(C(C4C(C3=C)C5(C6C(=C(CC5O4)[O-])C(=O)OC6(C)CO)C)OC(=O)C(C(C)CC)O)C)O

Canonical_SMILES CC[C@H]([C@H](C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](CC2=O)c1cocc1)O)(C)[C@H]1C(=C(C3)O)C(=O)O[C@]1(C)CO)O)C

InChI 1/C32H40O11/c1-7-14(2)23(36)28(38)42-26-24-22(15(3)32(39)19(35)10-17(31(26,32)6)16-8-9-40-12-16)30(5)20(41-24)11-18(34)21-25(30)29(4,13-33)43-27(21)37/h8-9,12,14,17,20,22-26,33-34,36,39H,3,7,10-11,13H2,1-2,4-6H3/p-1/fC32H39O11/h34h/q-1

InChI_3D 1S/C32H40O11/c1-7-14(2)23(36)28(38)42-26-24-22(15(3)32(39)19(35)10-17(31(26,32)6)16-8-9-40-12-16)30(5)20(41-24)11-18(34)21-25(30)29(4,13-33)43-27(21)37/h8-9,12,14,17,20,22-26,33-34,36,39H,3,7,10-11,13H2,1-2,4-6H3/t14-,17+,20+,22-,23-,24-,25+,26+,29-,30-,31-,32-/m1/s1

AuxInfo 1/1/N:27,28,9,26,25,24,30,1,2,12,11,3,29,32,5,4,13,6,7,17,15,14,31,18,16,19,8,10,23,22,21,20,41,33,34,42,35,36,40,37,39,43,38/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;d5;;s6;s7;s4s12;s5;d6s8;s15;s11;s14;s18;s5s7;s13s19s20;s14s16s17;s16;s21;s22;s23;;;s23;s27;s10;s28s30s31;s6;d7;d8;d10;s2s3;s8s23;s17s18;s20;s29;s31;s10s19;s1;s2;s3;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s40;s41;s42;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.9497,-3.8098,0;6.4175,-5.3786,0;1.3685,-2.8944,0;5.3418,-6.8555,0;2.236,-5.4077,0;4.1864,-.3036,0;6.4188,-4.3786,0;1.1618,-1.916,0;2.0284,-1.417,0;3.9444,-3.7065,0;5.5509,-5.8776,0;4.6855,-5.3765,0;5.5533,-3.8776,0;4.3522,-2.7934,0;3.7654,-1.9837,0;2.3629,-3.0001,0;2.7708,-2.087,0;4.6867,-4.3765,0;3.9415,-6.0448,0;3.3135,-.4234,0;5.5521,-4.8776,0;3.3547,-5.235,0;8.0665,-1.276,0;5.8834,-1.7598,0;2.4249,-6.9179,0;7.0965,-1.0329,0;5.1564,-.5467,0;6.1265,-.7898,0;7.283,-5.8797,0;.6985,-3.6367,0;6.0101,-7.5994,0;3.912,.658,0;.5008,1.5426,0;4.3472,-6.9588,0;5.3466,-2.8992,0;1.4861,-4.5146,0;1.5583,-7.4169,0;5.3995,.4233,0;3.4909,-1.0221,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.7387,-5.4593,0;2.5294,-5.8125,0;6.9111,-4.466,0;6.5903,-3.909,0;.959,-1.459,0;.6861,-2.0699,0;2.4004,-1.0829,0;3.651,-3.3016,0;4.7372,-5.8738,0;5.9582,-3.5842,0;4.6027,-2.3607,0;4.2151,-1.7651,0;2.8382,-.2683,0;3.7889,-.5784,0;3.4686,.052,0;5.3016,-5.3103,0;5.8026,-4.4449,0;5.9848,-5.1281,0;2.9499,-5.5284,0;3.0613,-4.8302,0;3.7596,-4.9416,0;7.9449,-1.761,0;8.188,-.791,0;8.5515,-1.3975,0;5.3984,-1.6383,0;6.3684,-1.8814,0;5.7618,-2.2448,0;2.1755,-6.4846,0;2.6744,-7.3512,0;7.218,-.5479,0;6.9749,-1.5179,0;5.0349,-1.0317,0;6.248,-.3048,0;.9861,-4.514,0;1.1256,-7.1664,0;5.0403,.771,0;

Duplicates ChEBI188629_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188629_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188629_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188629_t1.sdf

Formula	C₃₂H₃₉O₁₁
MW	599.65
InChIKey	IVGOLSRQIZXSHL-CTYKLNLNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.74
logP	2.4917
PSA	172.96
MR	150.413
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.09449
PM7_Total_Energy_ev	-7706.05848
PM7_Electronic_Energy_ev	-88273.03048
PM7_Dipole_Debye	22.81711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.421
PM7_LUMO_Energy_ev	1.885
PM7_COSMO_Area_square_ang	481.1
PM7_COSMO_Volue_cubic_ang	707.1
PM7_Electron_Affinity_ev	-1.885
PM7_Ionization_Energy_ev	4.421
PM7_Energy_Gap_ev	6.306
PM7_Global_Hardness_ev	3.153
PM7_Global_Softness_ev	0.3171582619727244
PM7_Chemical_Potential_ev	-1.268
PM7_Electronigativity_ev	1.268
PM7_Back_Donation_Energy_ev	-0.78825
PM7_Electrophilicity_ev	0.25496733269901684
OPENEYE_Name	(1~{R},2~{R},3~{S},4~{S},10~{S},12~{R},13~{R},14~{R},15~{S},18~{S})-15-(3-furyl)-18-hydroxy-4-(hydroxymethyl)-13-[(2~{R},3~{R})-2-hydroxy-3-methyl-pentanoyl]oxy-2,4,14-trimethyl-19-methylene-6,17-dioxo-5,11-dioxapentacyclo[10.7.0.0^{2,10}.0^{3,7}.0^{14,18}]nonadec-7-en-8-olate
SMILES	c1cocc1C2CC(=O)C3(C2(C(C4C(C3=C)C5(C6C(=C(CC5O4)[O-])C(=O)OC6(C)CO)C)OC(=O)C(C(C)CC)O)C)O
Canonical_SMILES	CC[C@H]([C@H](C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](CC2=O)c1cocc1)O)(C)[C@H]1C(=C(C3)O)C(=O)O[C@]1(C)CO)O)C
InChI	1/C32H40O11/c1-7-14(2)23(36)28(38)42-26-24-22(15(3)32(39)19(35)10-17(31(26,32)6)16-8-9-40-12-16)30(5)20(41-24)11-18(34)21-25(30)29(4,13-33)43-27(21)37/h8-9,12,14,17,20,22-26,33-34,36,39H,3,7,10-11,13H2,1-2,4-6H3/p-1/fC32H39O11/h34h/q-1
InChI_3D	1S/C32H40O11/c1-7-14(2)23(36)28(38)42-26-24-22(15(3)32(39)19(35)10-17(31(26,32)6)16-8-9-40-12-16)30(5)20(41-24)11-18(34)21-25(30)29(4,13-33)43-27(21)37/h8-9,12,14,17,20,22-26,33-34,36,39H,3,7,10-11,13H2,1-2,4-6H3/t14-,17+,20+,22-,23-,24-,25+,26+,29-,30-,31-,32-/m1/s1
AuxInfo	1/1/N:27,28,9,26,25,24,30,1,2,12,11,3,29,32,5,4,13,6,7,17,15,14,31,18,16,19,8,10,23,22,21,20,41,33,34,42,35,36,40,37,39,43,38/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;d5;;s6;s7;s4s12;s5;d6s8;s15;s11;s14;s18;s5s7;s13s19s20;s14s16s17;s16;s21;s22;s23;;;s23;s27;s10;s28s30s31;s6;d7;d8;d10;s2s3;s8s23;s17s18;s20;s29;s31;s10s19;s1;s2;s3;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s40;s41;s42;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.9497,-3.8098,0;6.4175,-5.3786,0;1.3685,-2.8944,0;5.3418,-6.8555,0;2.236,-5.4077,0;4.1864,-.3036,0;6.4188,-4.3786,0;1.1618,-1.916,0;2.0284,-1.417,0;3.9444,-3.7065,0;5.5509,-5.8776,0;4.6855,-5.3765,0;5.5533,-3.8776,0;4.3522,-2.7934,0;3.7654,-1.9837,0;2.3629,-3.0001,0;2.7708,-2.087,0;4.6867,-4.3765,0;3.9415,-6.0448,0;3.3135,-.4234,0;5.5521,-4.8776,0;3.3547,-5.235,0;8.0665,-1.276,0;5.8834,-1.7598,0;2.4249,-6.9179,0;7.0965,-1.0329,0;5.1564,-.5467,0;6.1265,-.7898,0;7.283,-5.8797,0;.6985,-3.6367,0;6.0101,-7.5994,0;3.912,.658,0;.5008,1.5426,0;4.3472,-6.9588,0;5.3466,-2.8992,0;1.4861,-4.5146,0;1.5583,-7.4169,0;5.3995,.4233,0;3.4909,-1.0221,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.7387,-5.4593,0;2.5294,-5.8125,0;6.9111,-4.466,0;6.5903,-3.909,0;.959,-1.459,0;.6861,-2.0699,0;2.4004,-1.0829,0;3.651,-3.3016,0;4.7372,-5.8738,0;5.9582,-3.5842,0;4.6027,-2.3607,0;4.2151,-1.7651,0;2.8382,-.2683,0;3.7889,-.5784,0;3.4686,.052,0;5.3016,-5.3103,0;5.8026,-4.4449,0;5.9848,-5.1281,0;2.9499,-5.5284,0;3.0613,-4.8302,0;3.7596,-4.9416,0;7.9449,-1.761,0;8.188,-.791,0;8.5515,-1.3975,0;5.3984,-1.6383,0;6.3684,-1.8814,0;5.7618,-2.2448,0;2.1755,-6.4846,0;2.6744,-7.3512,0;7.218,-.5479,0;6.9749,-1.5179,0;5.0349,-1.0317,0;6.248,-.3048,0;.9861,-4.514,0;1.1256,-7.1664,0;5.0403,.771,0;
Duplicates	ChEBI188629_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188629_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188629_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188629_t1.sdf