CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9510 (4339)

Formula C₄₂H₇₀O₁₄

MW 799.01

InChIKey DWONHNNHWHSAHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 132

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 14

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.75

logP 0.7313

PSA 239.22

MR 203.394

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -623.93244

PM7_Total_Energy_ev -10237.72712

PM7_Electronic_Energy_ev -132259.96754

PM7_Dipole_Debye 5.46469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 0.915

PM7_COSMO_Area_square_ang 721.4

PM7_COSMO_Volue_cubic_ang 983.2

PM7_Electron_Affinity_ev -0.915

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 10.235

PM7_Global_Hardness_ev 5.1175

PM7_Global_Softness_ev 0.19540791402051783

PM7_Chemical_Potential_ev -4.2025

PM7_Electronigativity_ev 4.2025

PM7_Back_Donation_Energy_ev -1.279375

PM7_Electrophilicity_ev 1.725550195407914

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},3~{R},6~{S},7~{R},8~{R},11~{R},12~{S},14~{S},15~{R},16~{R})-14-hydroxy-15-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-hex-4-enyl]-7,12,16-trimethyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C(=C(C)C)CC(C(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]34[C@H]2CC[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H]([C@H](CC=C(C)C)O)C)O)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3

InChI_3D 1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1

AuxInfo 1/0/N:31,32,36,35,33,34,1,37,4,3,5,6,8,7,9,39,38,10,40,2,41,42,15,23,22,12,11,14,13,19,18,17,16,21,20,25,24,30,28,29,27,26,53,52,54,45,49,48,47,46,51,50,56,44,43,55/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;s7;;;s3;s4;;s5;s9s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s7s10s11;s6s10s12s26;s8s13;s9s11s28;s12s14;s2;s2;s28;s29;s30;;s1;s22;s23;s30;s13s36;s37s41;s22s24;s23s25;s15;s16;s17;s18;s19;s20;s21;s38;s39;s42;s14s24;s25s40;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:9.4344,2.6568,0;9.0196,1.7469,0;3.3248,6.3863,0;2.4516,5.8889,0;2.4314,2.8711,0;3.3077,3.3671,0;5.0449,4.3582,0;5.9178,4.8564,0;5.2774,7.3485,0;4.1721,3.8625,0;4.1917,5.8714,0;2.4431,4.889,0;6.6764,6.5242,0;1.5589,3.3794,0;6.2764,7.4446,0;;-1.0838,7.6908,0;-.8675,.4975,0;-2.027,7.3584,0;.8675,.4975,0;-.3206,7.0447,0;-.8675,1.5027,0;-2.2087,6.3698,0;.8675,1.5027,0;-.5023,6.0561,0;4.1848,4.8685,0;3.3071,4.3763,0;5.9248,5.8592,0;5.0601,6.3687,0;1.5628,4.3834,0;9.6002,.9327,0;8.0242,1.6512,0;5.0548,5.3661,0;3.6507,7.4061,0;1.2234,5.3241,0;8.5067,5.68,0;8.8537,3.471,0;-1.2132,2.441,0;-3.1007,4.8641,0;-.1616,4.0853,0;7.6925,5.0994,0;8.2731,4.2852,0;0,2.0104,0;-1.4473,5.7136,0;7.9455,7.9705,0;1.1236,-1.3417,0;.2638,8.8072,0;-1.4629,-1.1481,0;-2.315,9.0845,0;2.5912,.7997,0;.6169,6.6968,0;-1.5589,3.3794,0;-3.6103,4.0037,0;9.0873,4.8658,0;1.2132,2.441,0;-.332,5.0707,0;9.9321,2.7047,0;3.65,6.7661,0;3.0064,6.7719,0;2.2838,6.3599,0;1.9586,5.8059,0;2.1079,2.4898,0;2.7501,2.4858,0;3.4762,2.8963,0;3.8004,3.4527,0;4.7198,3.9783,0;5.3635,3.9729,0;6.0861,4.3856,0;6.4107,4.9401,0;5.2818,7.8485,0;4.7806,7.4051,0;3.9953,3.3948,0;4.6634,3.7695,0;3.7563,5.6256,0;2.0114,5.1414,0;7.1117,6.7703,0;1.0669,3.4681,0;6.1768,7.9346,0;-.321,-.3833,0;-1.3303,8.1259,0;-1.36,.5838,0;-2.527,7.3625,0;1.0376,.0273,0;-.0683,7.4764,0;-1.3597,1.4149,0;-2.677,6.5451,0;1.3597,1.4149,0;-.0023,6.0534,0;10.0073,1.223,0;9.1931,.6424,0;9.8905,.5256,0;8.072,1.1535,0;7.9763,2.1489,0;7.5265,1.6033,0;4.8082,5.8011,0;5.3013,4.9311,0;4.6198,5.1196,0;3.3543,7.0034,0;3.9471,7.8088,0;3.248,7.7025,0;1.6937,5.4938,0;.7531,5.1544,0;1.0537,5.7944,0;8.797,5.2729,0;8.2164,6.0871,0;8.9138,5.9703,0;9.2608,3.7613,0;8.4467,3.1807,0;-1.6824,2.2682,0;-.744,2.6139,0;-3.5308,5.1189,0;-2.6705,4.6093,0;-.6543,4.0001,0;-.0764,3.5926,0;7.2854,4.809,0;7.866,3.9949,0;8.0538,8.4587,0;.9521,-1.8113,0;.1801,9.3002,0;-1.9551,-1.2359,0;-2.7832,9.2599,0;2.9122,.4164,0;1.002,7.0157,0;-2.0517,3.4643,0;-4.1103,4.0093,0;9.5423,4.6584,0;

Duplicates ChEBI9510

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9510.sdf

Formula	C₄₂H₇₀O₁₄
MW	799.01
InChIKey	DWONHNNHWHSAHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	132
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	14
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.75
logP	0.7313
PSA	239.22
MR	203.394
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-623.93244
PM7_Total_Energy_ev	-10237.72712
PM7_Electronic_Energy_ev	-132259.96754
PM7_Dipole_Debye	5.46469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	0.915
PM7_COSMO_Area_square_ang	721.4
PM7_COSMO_Volue_cubic_ang	983.2
PM7_Electron_Affinity_ev	-0.915
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	10.235
PM7_Global_Hardness_ev	5.1175
PM7_Global_Softness_ev	0.19540791402051783
PM7_Chemical_Potential_ev	-4.2025
PM7_Electronigativity_ev	4.2025
PM7_Back_Donation_Energy_ev	-1.279375
PM7_Electrophilicity_ev	1.725550195407914
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},3~{R},6~{S},7~{R},8~{R},11~{R},12~{S},14~{S},15~{R},16~{R})-14-hydroxy-15-[(1~{S},2~{S})-2-hydroxy-1,5-dimethyl-hex-4-enyl]-7,12,16-trimethyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=C(C)C)CC(C(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]34[C@H]2CC[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H]([C@H](CC=C(C)C)O)C)O)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3
InChI_3D	1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1
AuxInfo	1/0/N:31,32,36,35,33,34,1,37,4,3,5,6,8,7,9,39,38,10,40,2,41,42,15,23,22,12,11,14,13,19,18,17,16,21,20,25,24,30,28,29,27,26,53,52,54,45,49,48,47,46,51,50,56,44,43,55/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;s7;;;s3;s4;;s5;s9s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s7s10s11;s6s10s12s26;s8s13;s9s11s28;s12s14;s2;s2;s28;s29;s30;;s1;s22;s23;s30;s13s36;s37s41;s22s24;s23s25;s15;s16;s17;s18;s19;s20;s21;s38;s39;s42;s14s24;s25s40;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:9.4344,2.6568,0;9.0196,1.7469,0;3.3248,6.3863,0;2.4516,5.8889,0;2.4314,2.8711,0;3.3077,3.3671,0;5.0449,4.3582,0;5.9178,4.8564,0;5.2774,7.3485,0;4.1721,3.8625,0;4.1917,5.8714,0;2.4431,4.889,0;6.6764,6.5242,0;1.5589,3.3794,0;6.2764,7.4446,0;;-1.0838,7.6908,0;-.8675,.4975,0;-2.027,7.3584,0;.8675,.4975,0;-.3206,7.0447,0;-.8675,1.5027,0;-2.2087,6.3698,0;.8675,1.5027,0;-.5023,6.0561,0;4.1848,4.8685,0;3.3071,4.3763,0;5.9248,5.8592,0;5.0601,6.3687,0;1.5628,4.3834,0;9.6002,.9327,0;8.0242,1.6512,0;5.0548,5.3661,0;3.6507,7.4061,0;1.2234,5.3241,0;8.5067,5.68,0;8.8537,3.471,0;-1.2132,2.441,0;-3.1007,4.8641,0;-.1616,4.0853,0;7.6925,5.0994,0;8.2731,4.2852,0;0,2.0104,0;-1.4473,5.7136,0;7.9455,7.9705,0;1.1236,-1.3417,0;.2638,8.8072,0;-1.4629,-1.1481,0;-2.315,9.0845,0;2.5912,.7997,0;.6169,6.6968,0;-1.5589,3.3794,0;-3.6103,4.0037,0;9.0873,4.8658,0;1.2132,2.441,0;-.332,5.0707,0;9.9321,2.7047,0;3.65,6.7661,0;3.0064,6.7719,0;2.2838,6.3599,0;1.9586,5.8059,0;2.1079,2.4898,0;2.7501,2.4858,0;3.4762,2.8963,0;3.8004,3.4527,0;4.7198,3.9783,0;5.3635,3.9729,0;6.0861,4.3856,0;6.4107,4.9401,0;5.2818,7.8485,0;4.7806,7.4051,0;3.9953,3.3948,0;4.6634,3.7695,0;3.7563,5.6256,0;2.0114,5.1414,0;7.1117,6.7703,0;1.0669,3.4681,0;6.1768,7.9346,0;-.321,-.3833,0;-1.3303,8.1259,0;-1.36,.5838,0;-2.527,7.3625,0;1.0376,.0273,0;-.0683,7.4764,0;-1.3597,1.4149,0;-2.677,6.5451,0;1.3597,1.4149,0;-.0023,6.0534,0;10.0073,1.223,0;9.1931,.6424,0;9.8905,.5256,0;8.072,1.1535,0;7.9763,2.1489,0;7.5265,1.6033,0;4.8082,5.8011,0;5.3013,4.9311,0;4.6198,5.1196,0;3.3543,7.0034,0;3.9471,7.8088,0;3.248,7.7025,0;1.6937,5.4938,0;.7531,5.1544,0;1.0537,5.7944,0;8.797,5.2729,0;8.2164,6.0871,0;8.9138,5.9703,0;9.2608,3.7613,0;8.4467,3.1807,0;-1.6824,2.2682,0;-.744,2.6139,0;-3.5308,5.1189,0;-2.6705,4.6093,0;-.6543,4.0001,0;-.0764,3.5926,0;7.2854,4.809,0;7.866,3.9949,0;8.0538,8.4587,0;.9521,-1.8113,0;.1801,9.3002,0;-1.9551,-1.2359,0;-2.7832,9.2599,0;2.9122,.4164,0;1.002,7.0157,0;-2.0517,3.4643,0;-4.1103,4.0093,0;9.5423,4.6584,0;
Duplicates	ChEBI9510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9510.sdf