CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1309 (316)

Formula C₂₈H₄₈O₇

MW 496.68

InChIKey IGZXDKCXHICLQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.5049

PSA 127.45

MR 134.866

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.32598

PM7_Total_Energy_ev -6156.35131

PM7_Electronic_Energy_ev -63801.68488

PM7_Dipole_Debye 8.30759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev 1.16

PM7_COSMO_Area_square_ang 475.96

PM7_COSMO_Volue_cubic_ang 629.41

PM7_Electron_Affinity_ev -1.16

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 11.171

PM7_Global_Hardness_ev 5.5855

PM7_Global_Softness_ev 0.1790350013427625

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.396375

PM7_Electrophilicity_ev 1.7532047489034106

OPENEYE_Name (1~{S},2~{R},4~{R},5~{S},7~{S},11~{S},12~{S},15~{R},16~{S})-4,5-dihydroxy-2,16-dimethyl-15-[(1~{S},2~{R},3~{R},4~{S})-2,3,5-trihydroxy-1,4,5-trimethyl-hexyl]-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)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(O)(C)C)C)O

InChI 1/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3

InChI_3D 1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1

AuxInfo 1/0/N:20,21,22,23,18,19,4,2,3,5,6,7,8,24,25,12,13,10,11,9,14,15,26,27,1,28,16,17,31,32,33,34,29,35,30/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s1s6;s2;s3;s8s10s11;s4;s6;s7s14;s5s10s13;s7s9s11;s16;s17;;;;;s13s20;s21;s24;s25s26;s22s23s25;d1;s1s8;s14;s15;s26;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;s31;s32;s33;s34;s35;/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;3.9604,5.5086,0;6.4391,7.1985,0;8.392,6.1093,0;8.6549,7.4989,0;4.5237,4.6823,0;7.0024,6.3723,0;5.3499,5.2456,0;6.1762,5.809,0;7.8287,6.9356,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;-3.8374,2.2294,0;4.7866,6.0719,0;6.7395,4.9827,0;7.2653,7.7618,0;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;2.8408,4.1368,0;-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;4.3735,5.7902,0;3.5473,5.2269,0;3.6787,5.9217,0;6.8522,7.4802,0;6.026,6.9169,0;6.1574,7.6116,0;7.9789,5.8277,0;8.8051,6.391,0;8.6736,5.6962,0;8.3732,7.912,0;8.9366,7.0858,0;9.068,7.7806,0;4.8054,4.2692,0;7.2841,5.9592,0;5.6316,4.8325,0;5.8945,6.2221,0;-3.7609,-.2779,0;-4.0655,2.6743,0;5.0036,6.5224,0;6.5226,4.5322,0;7.4823,8.2123,0;

Duplicates ChEBI1309

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1309.sdf

Formula	C₂₈H₄₈O₇
MW	496.68
InChIKey	IGZXDKCXHICLQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.5049
PSA	127.45
MR	134.866
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.32598
PM7_Total_Energy_ev	-6156.35131
PM7_Electronic_Energy_ev	-63801.68488
PM7_Dipole_Debye	8.30759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	1.16
PM7_COSMO_Area_square_ang	475.96
PM7_COSMO_Volue_cubic_ang	629.41
PM7_Electron_Affinity_ev	-1.16
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	11.171
PM7_Global_Hardness_ev	5.5855
PM7_Global_Softness_ev	0.1790350013427625
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.396375
PM7_Electrophilicity_ev	1.7532047489034106
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{S},7~{S},11~{S},12~{S},15~{R},16~{S})-4,5-dihydroxy-2,16-dimethyl-15-[(1~{S},2~{R},3~{R},4~{S})-2,3,5-trihydroxy-1,4,5-trimethyl-hexyl]-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)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(O)(C)C)C)O
InChI	1/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3
InChI_3D	1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1
AuxInfo	1/0/N:20,21,22,23,18,19,4,2,3,5,6,7,8,24,25,12,13,10,11,9,14,15,26,27,1,28,16,17,31,32,33,34,29,35,30/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s1s6;s2;s3;s8s10s11;s4;s6;s7s14;s5s10s13;s7s9s11;s16;s17;;;;;s13s20;s21;s24;s25s26;s22s23s25;d1;s1s8;s14;s15;s26;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;s31;s32;s33;s34;s35;/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;3.9604,5.5086,0;6.4391,7.1985,0;8.392,6.1093,0;8.6549,7.4989,0;4.5237,4.6823,0;7.0024,6.3723,0;5.3499,5.2456,0;6.1762,5.809,0;7.8287,6.9356,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;-3.8374,2.2294,0;4.7866,6.0719,0;6.7395,4.9827,0;7.2653,7.7618,0;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;2.8408,4.1368,0;-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;4.3735,5.7902,0;3.5473,5.2269,0;3.6787,5.9217,0;6.8522,7.4802,0;6.026,6.9169,0;6.1574,7.6116,0;7.9789,5.8277,0;8.8051,6.391,0;8.6736,5.6962,0;8.3732,7.912,0;8.9366,7.0858,0;9.068,7.7806,0;4.8054,4.2692,0;7.2841,5.9592,0;5.6316,4.8325,0;5.8945,6.2221,0;-3.7609,-.2779,0;-4.0655,2.6743,0;5.0036,6.5224,0;6.5226,4.5322,0;7.4823,8.2123,0;
Duplicates	ChEBI1309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1309.sdf