CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193033 (106492)

Formula C₂₈H₃₈O₇

MW 486.6

InChIKey XOKCBESGXYESDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.4678

PSA 116.59

MR 128.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.99473

PM7_Total_Energy_ev -6018.49221

PM7_Electronic_Energy_ev -60626.6115

PM7_Dipole_Debye 2.61582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 446.63

PM7_COSMO_Volue_cubic_ang 582.59

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.5523593864325287

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},10~{R},11~{S},14~{S},15~{S},18~{S})-5,15-dihydroxy-15-[(1~{R})-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(C4CCC5(C(C6CC(=C(C(=O)O6)CO)C)C)O)C)O

Canonical_SMILES OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC[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/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3

InChI_3D 1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:23,26,25,24,2,1,9,10,7,11,12,8,27,4,28,3,14,13,18,5,15,16,17,6,20,19,22,21,35,29,30,34,33,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;s9;s10;s13s14;s15;s16;s8;s5s13;s11s14;s7s17s19;s12s20;s4;s19;s20;;s3;s18s22s26;d5;d6;s6s18;s16s17;s21;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;s35;/rC:2.6621,7.833,0;1.9455,8.5305,0;-.8675,.4975,0;;2.4163,6.8637,0;-.8675,1.5027,0;.9831,8.2586,0;.8675,.4975,0;1.9249,4.925,0;-.8846,3.9153,0;1.6791,3.9557,0;-.7148,2.9298,0;1.2083,5.6225,0;.0002,4.3813,0;.2459,5.3506,0;-.4707,6.0481,0;-.225,7.0175,0;.8675,1.5027,0;1.454,6.5918,0;.7168,3.6838,0;.7374,7.2893,0;.2749,2.7868,0;0,-1,0;1.6997,7.5612,0;.9625,4.6532,0;2.1516,2.0953,0;-1.7328,-.0038,0;1.2132,2.441,0;3.1329,6.1662,0;-1.735,2.0001,0;0,2.0104,0;-1.1873,6.7456,0;-.5167,8.5099,0;-.1552,1.0904,0;-2.5981,-.505,0;3.1432,7.9689,0;2.0683,9.0152,0;.4845,8.2955,0;.9328,8.7561,0;1.36,.5838,0;1.0376,.0273,0;2.2061,5.3384,0;2.3808,4.7198,0;-1.3658,3.7794,0;-1.0701,4.3796,0;2.1778,3.9188,0;1.7294,3.4582,0;-.7343,2.4302,0;-1.2138,2.8969,0;.85,5.9712,0;-.0714,3.8864,0;-.2353,5.2147,0;-.8194,5.6898,0;.1333,6.6687,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.2151,7.684,0;2.1844,7.4383,0;1.8226,8.0458,0;.4778,4.776,0;1.4472,4.5303,0;1.0854,5.1378,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.3861,2.9102,0;-.9978,8.374,0;.2031,.7417,0;-2.5974,-1.005,0;

Duplicates ChEBI193033

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193033.sdf

Formula	C₂₈H₃₈O₇
MW	486.6
InChIKey	XOKCBESGXYESDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.4678
PSA	116.59
MR	128.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.99473
PM7_Total_Energy_ev	-6018.49221
PM7_Electronic_Energy_ev	-60626.6115
PM7_Dipole_Debye	2.61582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	446.63
PM7_COSMO_Volue_cubic_ang	582.59
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.5523593864325287
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},10~{R},11~{S},14~{S},15~{S},18~{S})-5,15-dihydroxy-15-[(1~{R})-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(C4CCC5(C(C6CC(=C(C(=O)O6)CO)C)C)O)C)O
Canonical_SMILES	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC[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/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3
InChI_3D	1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:23,26,25,24,2,1,9,10,7,11,12,8,27,4,28,3,14,13,18,5,15,16,17,6,20,19,22,21,35,29,30,34,33,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s10;s9;s10;s13s14;s15;s16;s8;s5s13;s11s14;s7s17s19;s12s20;s4;s19;s20;;s3;s18s22s26;d5;d6;s6s18;s16s17;s21;s22;s27;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s33;s34;s35;/rC:2.6621,7.833,0;1.9455,8.5305,0;-.8675,.4975,0;;2.4163,6.8637,0;-.8675,1.5027,0;.9831,8.2586,0;.8675,.4975,0;1.9249,4.925,0;-.8846,3.9153,0;1.6791,3.9557,0;-.7148,2.9298,0;1.2083,5.6225,0;.0002,4.3813,0;.2459,5.3506,0;-.4707,6.0481,0;-.225,7.0175,0;.8675,1.5027,0;1.454,6.5918,0;.7168,3.6838,0;.7374,7.2893,0;.2749,2.7868,0;0,-1,0;1.6997,7.5612,0;.9625,4.6532,0;2.1516,2.0953,0;-1.7328,-.0038,0;1.2132,2.441,0;3.1329,6.1662,0;-1.735,2.0001,0;0,2.0104,0;-1.1873,6.7456,0;-.5167,8.5099,0;-.1552,1.0904,0;-2.5981,-.505,0;3.1432,7.9689,0;2.0683,9.0152,0;.4845,8.2955,0;.9328,8.7561,0;1.36,.5838,0;1.0376,.0273,0;2.2061,5.3384,0;2.3808,4.7198,0;-1.3658,3.7794,0;-1.0701,4.3796,0;2.1778,3.9188,0;1.7294,3.4582,0;-.7343,2.4302,0;-1.2138,2.8969,0;.85,5.9712,0;-.0714,3.8864,0;-.2353,5.2147,0;-.8194,5.6898,0;.1333,6.6687,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.2151,7.684,0;2.1844,7.4383,0;1.8226,8.0458,0;.4778,4.776,0;1.4472,4.5303,0;1.0854,5.1378,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.3861,2.9102,0;-.9978,8.374,0;.2031,.7417,0;-2.5974,-1.005,0;
Duplicates	ChEBI193033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193033.sdf