CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6989 (3175)

Formula C₃₂H₄₈O₈

MW 560.73

InChIKey SNFRINMTRPQQLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 11

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.09

logP 4.0971

PSA 117.98

MR 150.521

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.70384

PM7_Total_Energy_ev -6940.09983

PM7_Electronic_Energy_ev -75372.91925

PM7_Dipole_Debye 0.38316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 563.72

PM7_COSMO_Volue_cubic_ang 694.04

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.879014740629363

OPENEYE_Name (1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one

SMILES C1=C(C(=O)C2(C1C34C(C5C(CC3C)(OC(O5)(O4)CCCCCCCCCCC)C(=C)C)C6C(C2O)(O6)CO)O)C

Canonical_SMILES CCCCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C

InChI 1/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3

InChI_3D 1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30-,31-,32+/m1/s1

AuxInfo 1/0/N:21,4,19,18,20,24,26,28,30,32,31,29,27,25,23,1,6,22,5,2,9,7,8,3,10,11,12,14,16,17,13,15,40,33,38,39,34,35,36,37/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s1;;s6;s8;s8;;s3s7s12;s5s6s10;s7s8s9;s11s12;;s2;s5;s9;;s16;s17;s21;s23;s24;s25;s26;s27;s28;s29;s30s31;d3;s11s16;s10s17;s14s17;s15s17;s12;s13;s22;s1;s4;s4;s6;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;s40;/rC:;-.309,-.9511,0;.5,-1.5388,0;.5395,4.1927,0;1.5394,4.1778,0;1.3956,2.5597,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;3.2379,.2014,0;2.2453,-1.3024,0;1.309,-.9511,0;2.3916,2.6493,0;1.5509,.8346,0;3.1037,-.7895,0;3.9378,3.1262,0;-1.2601,-1.2601,0;2.0523,5.0362,0;-.4607,2.6525,0;-3.3926,6.4826,0;3.8865,-2.3547,0;3.8481,4.1222,0;-2.3966,6.5723,0;3.7585,5.1182,0;-1.4007,6.6619,0;3.6688,6.1141,0;-.4047,6.7516,0;3.5792,7.1101,0;.5913,6.8412,0;2.5832,7.0205,0;1.5873,6.9308,0;.5,-2.5388,0;4.029,-.4103,0;3.9228,2.1263,0;2.9914,3.4494,0;4.8112,3.6132,0;1.6944,-2.137,0;2.0318,-.26,0;4.3338,-3.2491,0;-.2939,.4045,0;.296,4.6294,0;.283,3.7635,0;.9124,2.6879,0;1.438,3.0579,0;.7631,.4403,0;2.3712,.4561,0;.6226,1.2979,0;2.4692,1.7868,0;3.5725,.573,0;2.5908,-1.6638,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.4815,4.7798,0;1.6231,5.2927,0;2.3087,5.4654,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;-3.4374,6.9806,0;-3.3478,5.9847,0;-3.8906,6.4378,0;4.3337,-2.131,0;3.4393,-2.5783,0;3.3501,4.0774,0;4.3461,4.167,0;-2.3518,6.0743,0;-2.4415,7.0703,0;3.2605,5.0733,0;4.2565,5.163,0;-1.3558,6.1639,0;-1.4455,7.1599,0;3.1709,6.0693,0;4.1668,6.159,0;-.3599,6.2536,0;-.4495,7.2495,0;3.5344,7.6081,0;4.0772,7.1549,0;.6361,6.3432,0;.5465,7.3392,0;2.5384,7.5185,0;2.628,6.5225,0;1.6321,6.4328,0;1.5424,7.4288,0;1.918,-2.5842,0;2.5117,-.4002,0;4.8329,-3.279,0;

Duplicates ChEBI6989

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6989.sdf

Formula	C₃₂H₄₈O₈
MW	560.73
InChIKey	SNFRINMTRPQQLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	11
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.09
logP	4.0971
PSA	117.98
MR	150.521
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.70384
PM7_Total_Energy_ev	-6940.09983
PM7_Electronic_Energy_ev	-75372.91925
PM7_Dipole_Debye	0.38316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	563.72
PM7_COSMO_Volue_cubic_ang	694.04
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.879014740629363
OPENEYE_Name	(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one
SMILES	C1=C(C(=O)C2(C1C34C(C5C(CC3C)(OC(O5)(O4)CCCCCCCCCCC)C(=C)C)C6C(C2O)(O6)CO)O)C
Canonical_SMILES	CCCCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C
InChI	1/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3
InChI_3D	1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30-,31-,32+/m1/s1
AuxInfo	1/0/N:21,4,19,18,20,24,26,28,30,32,31,29,27,25,23,1,6,22,5,2,9,7,8,3,10,11,12,14,16,17,13,15,40,33,38,39,34,35,36,37/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s1;;s6;s8;s8;;s3s7s12;s5s6s10;s7s8s9;s11s12;;s2;s5;s9;;s16;s17;s21;s23;s24;s25;s26;s27;s28;s29;s30s31;d3;s11s16;s10s17;s14s17;s15s17;s12;s13;s22;s1;s4;s4;s6;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;s40;/rC:;-.309,-.9511,0;.5,-1.5388,0;.5395,4.1927,0;1.5394,4.1778,0;1.3956,2.5597,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;3.2379,.2014,0;2.2453,-1.3024,0;1.309,-.9511,0;2.3916,2.6493,0;1.5509,.8346,0;3.1037,-.7895,0;3.9378,3.1262,0;-1.2601,-1.2601,0;2.0523,5.0362,0;-.4607,2.6525,0;-3.3926,6.4826,0;3.8865,-2.3547,0;3.8481,4.1222,0;-2.3966,6.5723,0;3.7585,5.1182,0;-1.4007,6.6619,0;3.6688,6.1141,0;-.4047,6.7516,0;3.5792,7.1101,0;.5913,6.8412,0;2.5832,7.0205,0;1.5873,6.9308,0;.5,-2.5388,0;4.029,-.4103,0;3.9228,2.1263,0;2.9914,3.4494,0;4.8112,3.6132,0;1.6944,-2.137,0;2.0318,-.26,0;4.3338,-3.2491,0;-.2939,.4045,0;.296,4.6294,0;.283,3.7635,0;.9124,2.6879,0;1.438,3.0579,0;.7631,.4403,0;2.3712,.4561,0;.6226,1.2979,0;2.4692,1.7868,0;3.5725,.573,0;2.5908,-1.6638,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.4815,4.7798,0;1.6231,5.2927,0;2.3087,5.4654,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;-3.4374,6.9806,0;-3.3478,5.9847,0;-3.8906,6.4378,0;4.3337,-2.131,0;3.4393,-2.5783,0;3.3501,4.0774,0;4.3461,4.167,0;-2.3518,6.0743,0;-2.4415,7.0703,0;3.2605,5.0733,0;4.2565,5.163,0;-1.3558,6.1639,0;-1.4455,7.1599,0;3.1709,6.0693,0;4.1668,6.159,0;-.3599,6.2536,0;-.4495,7.2495,0;3.5344,7.6081,0;4.0772,7.1549,0;.6361,6.3432,0;.5465,7.3392,0;2.5384,7.5185,0;2.628,6.5225,0;1.6321,6.4328,0;1.5424,7.4288,0;1.918,-2.5842,0;2.5117,-.4002,0;4.8329,-3.279,0;
Duplicates	ChEBI6989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6989.sdf