CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3199 (1102)

Formula C₂₆H₃₂O₈

MW 472.53

InChIKey BMRNQSAXDJQXEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.2512

PSA 115.43

MR 118.773

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.7882

PM7_Total_Energy_ev -5988.51084

PM7_Electronic_Energy_ev -60142.34198

PM7_Dipole_Debye 5.68613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 395.79

PM7_COSMO_Volue_cubic_ang 530.88

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.9093472485240057

OPENEYE_Name (1~{S},4~{R},5~{S},8~{R},9~{R},11~{R},12~{S},13~{R},14~{R},16~{R},18~{S})-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde

SMILES c1cc(=O)occ1C2CCC3(C2(CC(C4C3CCC56C4(C7CC(C5)OC(O7)(O6)C)C=O)O)C)O

Canonical_SMILES O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C

InChI 1/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3

InChI_3D 1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

AuxInfo 1/0/N:25,26,1,2,8,7,9,10,11,12,13,3,6,4,17,14,15,19,18,5,16,21,24,22,20,23,28,33,27,34,29,30,31,32/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s8;s7;;;;s4s7;s8;s15;s11s12;s11;s13s16;s6s16s18;s13s14;s9s12s20;s10s15s21;;s21;s24;d5;d6;s3s5;s17s24;s18s24;s22s24;s19;s23;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s33;s34;/rC:-1.7364,1.2655,0;-2.6023,1.7657,0;-.8641,2.7654,0;-.8673,1.7602,0;-2.5991,2.7709,0;3.6239,-1.5838,0;;2.6178,-2.1734,0;3.5642,-2.7171,0;.636,-.8838,0;6.2087,-1.5436,0;5.2108,-3.0644,0;2.6178,1.0794,0;.6442,.8782,0;2.6138,-1.0895,0;3.5545,-.5468,0;6.2052,-2.6699,0;5.4735,-.6744,0;3.5508,.5293,0;4.4865,-1.0779,0;1.6784,.5367,0;4.4951,-2.1638,0;1.6733,-.5522,0;6.4209,-2.064,0;1.4994,2.2775,0;8.05,-1.4248,0;-3.465,3.2711,0;2.7545,-1.0896,0;-1.7299,3.2759,0;7.268,-2.9672,0;6.4267,-1.0076,0;5.481,-2.4055,0;4.1575,2.1708,0;1.4902,-2.2926,0;-1.7379,.7655,0;-3.0357,1.5165,0;-.4295,3.0128,0;3.6273,-2.0838,0;-.3731,-.3329,0;-.37,.3363,0;2.448,-2.6437,0;2.1251,-2.0881,0;3.8891,-3.0972,0;3.245,-3.1019,0;.8372,-1.3415,0;.2018,-1.1318,0;6.4828,-1.1254,0;6.6876,-1.6874,0;5.4397,-3.5089,0;4.7908,-3.3357,0;2.2975,1.4633,0;2.9415,1.4605,0;.8497,1.334,0;2.6127,-.5895,0;3.9864,-.2948,0;6.2314,-3.1692,0;5.4606,-.1746,0;4.0431,.4421,0;1.002,2.2264,0;1.9968,2.3287,0;1.4483,2.7749,0;7.8673,-.9593,0;8.2326,-1.8902,0;8.5154,-1.2421,0;4.6503,2.2552,0;1.0334,-2.4959,0;

Duplicates ChEBI3199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3199.sdf

Formula	C₂₆H₃₂O₈
MW	472.53
InChIKey	BMRNQSAXDJQXEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.2512
PSA	115.43
MR	118.773
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.7882
PM7_Total_Energy_ev	-5988.51084
PM7_Electronic_Energy_ev	-60142.34198
PM7_Dipole_Debye	5.68613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	395.79
PM7_COSMO_Volue_cubic_ang	530.88
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.9093472485240057
OPENEYE_Name	(1~{S},4~{R},5~{S},8~{R},9~{R},11~{R},12~{S},13~{R},14~{R},16~{R},18~{S})-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde
SMILES	c1cc(=O)occ1C2CCC3(C2(CC(C4C3CCC56C4(C7CC(C5)OC(O7)(O6)C)C=O)O)C)O
Canonical_SMILES	O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C
InChI	1/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3
InChI_3D	1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1
AuxInfo	1/0/N:25,26,1,2,8,7,9,10,11,12,13,3,6,4,17,14,15,19,18,5,16,21,24,22,20,23,28,33,27,34,29,30,31,32/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s8;s7;;;;s4s7;s8;s15;s11s12;s11;s13s16;s6s16s18;s13s14;s9s12s20;s10s15s21;;s21;s24;d5;d6;s3s5;s17s24;s18s24;s22s24;s19;s23;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s33;s34;/rC:-1.7364,1.2655,0;-2.6023,1.7657,0;-.8641,2.7654,0;-.8673,1.7602,0;-2.5991,2.7709,0;3.6239,-1.5838,0;;2.6178,-2.1734,0;3.5642,-2.7171,0;.636,-.8838,0;6.2087,-1.5436,0;5.2108,-3.0644,0;2.6178,1.0794,0;.6442,.8782,0;2.6138,-1.0895,0;3.5545,-.5468,0;6.2052,-2.6699,0;5.4735,-.6744,0;3.5508,.5293,0;4.4865,-1.0779,0;1.6784,.5367,0;4.4951,-2.1638,0;1.6733,-.5522,0;6.4209,-2.064,0;1.4994,2.2775,0;8.05,-1.4248,0;-3.465,3.2711,0;2.7545,-1.0896,0;-1.7299,3.2759,0;7.268,-2.9672,0;6.4267,-1.0076,0;5.481,-2.4055,0;4.1575,2.1708,0;1.4902,-2.2926,0;-1.7379,.7655,0;-3.0357,1.5165,0;-.4295,3.0128,0;3.6273,-2.0838,0;-.3731,-.3329,0;-.37,.3363,0;2.448,-2.6437,0;2.1251,-2.0881,0;3.8891,-3.0972,0;3.245,-3.1019,0;.8372,-1.3415,0;.2018,-1.1318,0;6.4828,-1.1254,0;6.6876,-1.6874,0;5.4397,-3.5089,0;4.7908,-3.3357,0;2.2975,1.4633,0;2.9415,1.4605,0;.8497,1.334,0;2.6127,-.5895,0;3.9864,-.2948,0;6.2314,-3.1692,0;5.4606,-.1746,0;4.0431,.4421,0;1.002,2.2264,0;1.9968,2.3287,0;1.4483,2.7749,0;7.8673,-.9593,0;8.2326,-1.8902,0;8.5154,-1.2421,0;4.6503,2.2552,0;1.0334,-2.4959,0;
Duplicates	ChEBI3199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3199.sdf