CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183967 (98710)

Formula C₂₈H₃₈O₆

MW 470.6

InChIKey AWVMHXZWAKRDGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.3529

PSA 96.36

MR 127.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.18141

PM7_Total_Energy_ev -5723.31014

PM7_Electronic_Energy_ev -56906.23009

PM7_Dipole_Debye 8.38157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 442.64

PM7_COSMO_Volue_cubic_ang 573.16

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 9.518

PM7_Global_Hardness_ev 4.759

PM7_Global_Softness_ev 0.21012817818869511

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.18975

PM7_Electrophilicity_ev 2.6804581844925406

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},10~{R},11~{S},14~{R},15~{R},18~{S})-5-hydroxy-15-[(1~{S})-1-[(2~{R})-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

SMILES C1=CCC2(C3C(O3)C4C(C2(C1=O)C)CCC5(C4CCC5C(C6CC(=C(C(=O)O6)CO)C)C)C)O

Canonical_SMILES OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C

InChI 1/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3

InChI_3D 1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:23,26,25,24,2,1,11,9,10,7,12,8,27,4,28,3,16,14,13,19,5,15,17,18,6,21,20,22,34,29,30,33,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;s10;s9;s13s14;s11;s15;s17;s8;s5s13;s12s14s16;s7s18s20;s4;s20;s21;;s3;s16s19s26;d5;d6;s6s19;s17s18;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;/rC:2.9214,8.5368,0;2.2047,9.2343,0;-.8675,.4975,0;;2.6756,7.5674,0;-.8675,1.5027,0;1.2424,8.9624,0;.8675,.4975,0;-.6253,4.6191,0;2.1841,5.6288,0;-.4556,3.6336,0;1.9384,4.6594,0;1.4675,6.3262,0;.2595,5.0851,0;.5052,6.0544,0;.5342,3.4905,0;-.2114,6.7519,0;.0343,7.7212,0;.8675,1.5027,0;1.7133,7.2956,0;.9761,4.3876,0;.9967,7.9931,0;0,-1,0;1.959,8.2649,0;1.2218,5.3569,0;2.4108,2.7991,0;-1.7328,-.0038,0;1.4725,3.1448,0;3.3922,6.87,0;-1.735,2.0001,0;0,2.0104,0;-.928,7.4494,0;-.2574,9.2137,0;-2.5981,-.505,0;3.4025,8.6727,0;2.3276,9.7189,0;.7438,8.9992,0;1.1921,9.4599,0;1.36,.5838,0;1.0376,.0273,0;-1.1065,4.4831,0;-.8108,5.0834,0;2.4654,6.0422,0;2.6401,5.4236,0;-.475,3.134,0;-.9545,3.6007,0;2.437,4.6226,0;1.9887,4.162,0;1.1092,6.675,0;.1879,4.5902,0;.024,5.9185,0;.4113,3.0058,0;-.5601,6.3936,0;.3926,7.3725,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4743,8.3878,0;2.4437,8.142,0;2.0819,8.7496,0;1.7065,5.234,0;1.3447,5.8416,0;.7371,5.4798,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.6454,3.614,0;-.7385,9.0777,0;-2.5974,-1.005,0;

Duplicates ChEBI183967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183967.sdf

Formula	C₂₈H₃₈O₆
MW	470.6
InChIKey	AWVMHXZWAKRDGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.3529
PSA	96.36
MR	127.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.18141
PM7_Total_Energy_ev	-5723.31014
PM7_Electronic_Energy_ev	-56906.23009
PM7_Dipole_Debye	8.38157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	442.64
PM7_COSMO_Volue_cubic_ang	573.16
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	9.518
PM7_Global_Hardness_ev	4.759
PM7_Global_Softness_ev	0.21012817818869511
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.18975
PM7_Electrophilicity_ev	2.6804581844925406
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},10~{R},11~{S},14~{R},15~{R},18~{S})-5-hydroxy-15-[(1~{S})-1-[(2~{R})-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one
SMILES	C1=CCC2(C3C(O3)C4C(C2(C1=O)C)CCC5(C4CCC5C(C6CC(=C(C(=O)O6)CO)C)C)C)O
Canonical_SMILES	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C
InChI	1/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3
InChI_3D	1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:23,26,25,24,2,1,11,9,10,7,12,8,27,4,28,3,16,14,13,19,5,15,17,18,6,21,20,22,34,29,30,33,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;s10;s9;s13s14;s11;s15;s17;s8;s5s13;s12s14s16;s7s18s20;s4;s20;s21;;s3;s16s19s26;d5;d6;s6s19;s17s18;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;/rC:2.9214,8.5368,0;2.2047,9.2343,0;-.8675,.4975,0;;2.6756,7.5674,0;-.8675,1.5027,0;1.2424,8.9624,0;.8675,.4975,0;-.6253,4.6191,0;2.1841,5.6288,0;-.4556,3.6336,0;1.9384,4.6594,0;1.4675,6.3262,0;.2595,5.0851,0;.5052,6.0544,0;.5342,3.4905,0;-.2114,6.7519,0;.0343,7.7212,0;.8675,1.5027,0;1.7133,7.2956,0;.9761,4.3876,0;.9967,7.9931,0;0,-1,0;1.959,8.2649,0;1.2218,5.3569,0;2.4108,2.7991,0;-1.7328,-.0038,0;1.4725,3.1448,0;3.3922,6.87,0;-1.735,2.0001,0;0,2.0104,0;-.928,7.4494,0;-.2574,9.2137,0;-2.5981,-.505,0;3.4025,8.6727,0;2.3276,9.7189,0;.7438,8.9992,0;1.1921,9.4599,0;1.36,.5838,0;1.0376,.0273,0;-1.1065,4.4831,0;-.8108,5.0834,0;2.4654,6.0422,0;2.6401,5.4236,0;-.475,3.134,0;-.9545,3.6007,0;2.437,4.6226,0;1.9887,4.162,0;1.1092,6.675,0;.1879,4.5902,0;.024,5.9185,0;.4113,3.0058,0;-.5601,6.3936,0;.3926,7.3725,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4743,8.3878,0;2.4437,8.142,0;2.0819,8.7496,0;1.7065,5.234,0;1.3447,5.8416,0;.7371,5.4798,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.6454,3.614,0;-.7385,9.0777,0;-2.5974,-1.005,0;
Duplicates	ChEBI183967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183967.sdf