CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27722 (7784)

Formula C₂₈H₄₈O₆

MW 480.68

InChIKey IXVMHGVQKLDRKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.39

PSA 107.22

MR 133.666

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.11883

PM7_Total_Energy_ev -5860.83151

PM7_Electronic_Energy_ev -61608.37901

PM7_Dipole_Debye 4.30546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev 1.065

PM7_COSMO_Area_square_ang 465.6

PM7_COSMO_Volue_cubic_ang 623.06

PM7_Electron_Affinity_ev -1.065

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 11.206

PM7_Global_Hardness_ev 5.603

PM7_Global_Softness_ev 0.17847581652686062

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.40075

PM7_Electrophilicity_ev 1.8377158665000892

OPENEYE_Name (1~{S},2~{R},4~{R},5~{S},7~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{R})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

SMILES C1(=O)C2CC(C(CC2(C3CCC4(C(C3CO1)CCC4C(C)C(C(C(C)C(C)C)O)O)C)C)O)O

Canonical_SMILES O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@@H](C(C)C)C)O

InChI 1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3

InChI_3D 1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

AuxInfo 1/0/N:21,22,23,20,18,19,4,2,3,5,6,7,8,25,26,24,12,13,10,11,9,14,15,28,27,1,16,17,31,32,34,33,29,30/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s1s6;s2;s3;s8s10s11;s4;s6;s7s14;s5s10s13;s7s9s11;s16;s17;;;;;s13s20;s21s22;s23s25;s24;s26s27;d1;s1s8;s14;s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;/rC:;3.1987,2.083,0;.4253,3.1878,0;3.7244,2.9337,0;1.2515,3.7512,0;-1.5791,.4871,0;-1.134,2.4369,0;1.6235,.7818,0;-.6235,.7818,0;2.2272,2.3201,0;.5,2.1906,0;1.401,1.7568,0;3.0778,3.6965,0;-2.3121,1.1672,0;-2.0896,2.1422,0;2.1525,3.3173,0;-.401,1.7568,0;1.3262,2.754,0;.3809,1.1333,0;3.1291,5.7114,0;-.5276,8.2861,0;-.1208,9.6405,0;1.7075,8.3532,0;2.2485,5.2375,0;.353,8.7599,0;.8269,7.8793,0;1.7746,6.1181,0;1.3008,6.9987,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;-3.8374,2.2294,0;2.6552,6.592,0;.4202,6.5249,0;3.6492,1.8661,0;3.03,1.6123,0;-.0593,3.0645,0;.2196,3.6436,0;4.0699,3.2951,0;4.1199,2.6278,0;.9024,4.1091,0;1.5434,4.1571,0;-1.351,.0421,0;-1.9776,.1852,0;-1.3621,2.8819,0;-.7355,2.7388,0;2.074,.9988,0;1.9352,.3909,0;-.99,1.1219,0;2.6086,2.6434,0;.067,2.4406,0;1.8664,1.5741,0;3.4909,3.9782,0;-2.7729,1.3615,0;-2.1518,2.6383,0;1.0446,3.1671,0;1.6079,2.3408,0;.9131,2.4723,0;.6926,1.5242,0;.7718,.8215,0;.0691,.7424,0;2.8922,6.1517,0;3.366,5.2711,0;3.5694,5.9484,0;-.2906,7.8458,0;-.7645,8.7264,0;-.9678,8.0491,0;.3195,9.8775,0;-.5611,9.4036,0;-.3578,10.0808,0;1.9444,7.9129,0;1.4706,8.7935,0;2.1478,8.5901,0;1.8082,5.0006,0;.7933,8.9969,0;.3866,7.6424,0;1.3343,5.8812,0;1.7411,7.2357,0;-3.7609,-.2779,0;-4.0655,2.6743,0;2.6702,7.0918,0;.4052,6.0251,0;

Duplicates ChEBI27722;ChEBI28277

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27722.sdf

Formula	C₂₈H₄₈O₆
MW	480.68
InChIKey	IXVMHGVQKLDRKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.39
PSA	107.22
MR	133.666
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.11883
PM7_Total_Energy_ev	-5860.83151
PM7_Electronic_Energy_ev	-61608.37901
PM7_Dipole_Debye	4.30546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	1.065
PM7_COSMO_Area_square_ang	465.6
PM7_COSMO_Volue_cubic_ang	623.06
PM7_Electron_Affinity_ev	-1.065
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	11.206
PM7_Global_Hardness_ev	5.603
PM7_Global_Softness_ev	0.17847581652686062
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.40075
PM7_Electrophilicity_ev	1.8377158665000892
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{S},7~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{R})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one
SMILES	C1(=O)C2CC(C(CC2(C3CCC4(C(C3CO1)CCC4C(C)C(C(C(C)C(C)C)O)O)C)C)O)O
Canonical_SMILES	O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@@H](C(C)C)C)O
InChI	1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3
InChI_3D	1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1
AuxInfo	1/0/N:21,22,23,20,18,19,4,2,3,5,6,7,8,25,26,24,12,13,10,11,9,14,15,28,27,1,16,17,31,32,34,33,29,30/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s1s6;s2;s3;s8s10s11;s4;s6;s7s14;s5s10s13;s7s9s11;s16;s17;;;;;s13s20;s21s22;s23s25;s24;s26s27;d1;s1s8;s14;s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;/rC:;3.1987,2.083,0;.4253,3.1878,0;3.7244,2.9337,0;1.2515,3.7512,0;-1.5791,.4871,0;-1.134,2.4369,0;1.6235,.7818,0;-.6235,.7818,0;2.2272,2.3201,0;.5,2.1906,0;1.401,1.7568,0;3.0778,3.6965,0;-2.3121,1.1672,0;-2.0896,2.1422,0;2.1525,3.3173,0;-.401,1.7568,0;1.3262,2.754,0;.3809,1.1333,0;3.1291,5.7114,0;-.5276,8.2861,0;-.1208,9.6405,0;1.7075,8.3532,0;2.2485,5.2375,0;.353,8.7599,0;.8269,7.8793,0;1.7746,6.1181,0;1.3008,6.9987,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;-3.8374,2.2294,0;2.6552,6.592,0;.4202,6.5249,0;3.6492,1.8661,0;3.03,1.6123,0;-.0593,3.0645,0;.2196,3.6436,0;4.0699,3.2951,0;4.1199,2.6278,0;.9024,4.1091,0;1.5434,4.1571,0;-1.351,.0421,0;-1.9776,.1852,0;-1.3621,2.8819,0;-.7355,2.7388,0;2.074,.9988,0;1.9352,.3909,0;-.99,1.1219,0;2.6086,2.6434,0;.067,2.4406,0;1.8664,1.5741,0;3.4909,3.9782,0;-2.7729,1.3615,0;-2.1518,2.6383,0;1.0446,3.1671,0;1.6079,2.3408,0;.9131,2.4723,0;.6926,1.5242,0;.7718,.8215,0;.0691,.7424,0;2.8922,6.1517,0;3.366,5.2711,0;3.5694,5.9484,0;-.2906,7.8458,0;-.7645,8.7264,0;-.9678,8.0491,0;.3195,9.8775,0;-.5611,9.4036,0;-.3578,10.0808,0;1.9444,7.9129,0;1.4706,8.7935,0;2.1478,8.5901,0;1.8082,5.0006,0;.7933,8.9969,0;.3866,7.6424,0;1.3343,5.8812,0;1.7411,7.2357,0;-3.7609,-.2779,0;-4.0655,2.6743,0;2.6702,7.0918,0;.4052,6.0251,0;
Duplicates	ChEBI27722;ChEBI28277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27722.sdf