CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5514 (2322)

Formula C₃₇H₄₄O₁₀

MW 648.75

InChIKey OBYWPUMYSJSSFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 12

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.33

logP 3.5473

PSA 144.28

MR 170.383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.09881

PM7_Total_Energy_ev -8088.8228

PM7_Electronic_Energy_ev -95972.46504

PM7_Dipole_Debye 2.0091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 602.47

PM7_COSMO_Volue_cubic_ang 765.8

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.947354701567189

OPENEYE_Name [(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{S},17~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl] (2~{E},4~{E})-deca-2,4-dienoate

SMILES c1ccc(cc1)C23OC4C5C6C(O6)(C(C7(C(=O)C(=CC7C5(O2)C(C(C4(O3)C(=C)C)OC(=O)C=CC=CCCCCC)C)C)O)O)CO

Canonical_SMILES CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1

InChI 1/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3

InChI_3D 1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1

AuxInfo 1/0/N:32,10,30,29,31,35,37,36,33,14,13,1,2,3,11,4,5,12,7,34,15,8,19,6,17,16,18,9,22,21,20,23,28,25,26,27,24,46,39,38,44,45,47,41,40,42,43/E:(13,14)(16,17)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;w11;s11;w13;d10;s12;s7;;;s18;s18;s19;;s6;s9s17s23;s15s20s22;s17s18s19;s21s23;s8;s15;s19;;s14;s28;s32;s33;s35s36;d9;d16;s20s24;s21s28;s24s26;s24s27;s23;s25;s34;s16s22;s1;s2;s3;s4;s5;s7;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.2021,6.5211,0;4.5952,7.4406,0;3.8421,8.0985,0;-.7455,3.4707,0;5.5141,1.1866,0;5.3405,2.1714,0;4.7481,.5438,0;4.9217,-.441,0;-.1577,4.2797,0;4.4008,2.5135,0;3.2062,6.6107,0;1.5827,5.8289,0;3.0827,4.9628,0;1.0827,4.9628,0;.9592,6.6107,0;2.5827,4.0968,0;2.0827,8.0195,0;0,3.7604,0;2.9836,7.5856,0;1.5827,4.0968,0;2.5827,5.8289,0;1.1817,7.5856,0;5.5701,7.6631,0;-.5645,5.1933,0;3.8487,4.32,0;9.6202,-2.1511,0;5.8614,-.783,0;.5424,9.2146,0;8.6805,-1.809,0;6.8011,-1.125,0;7.7408,-1.467,0;3.9317,9.0945,0;3.6347,1.8707,0;.1045,4.7549,0;.2261,7.2909,0;.9135,3.3537,0;3.0827,6.6949,0;2.7062,8.8013,0;2.2018,6.9621,0;.177,10.1455,0;4.2271,3.4983,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4586,6.0918,0;-1.2428,3.523,0;-.5422,3.0139,0;5.984,1.0156,0;5.7235,2.4928,0;4.2782,.7149,0;4.5387,-.7624,0;3.4027,6.1509,0;1.7996,6.2793,0;3.4657,5.2842,0;1.5827,4.9628,0;.5927,6.2706,0;2.4958,3.6044,0;1.7709,8.4104,0;5.4588,8.1506,0;5.6814,7.1756,0;6.0576,7.7744,0;-.1077,5.3966,0;-1.0212,4.9899,0;-.7678,5.6501,0;4.1701,4.7031,0;3.5273,3.937,0;4.2317,3.9987,0;9.7912,-1.6812,0;9.4492,-2.6209,0;10.09,-2.3221,0;6.0324,-.3131,0;5.6904,-1.2528,0;.0769,9.032,0;1.0078,9.3973,0;8.5095,-2.2789,0;8.8515,-1.3392,0;6.9721,-.6552,0;6.6301,-1.5948,0;7.5698,-1.9369,0;7.9118,-.9972,0;2.5235,9.2668,0;1.7364,7.1448,0;-.3174,10.22,0;

Duplicates ChEBI5514

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5514.sdf

Formula	C₃₇H₄₄O₁₀
MW	648.75
InChIKey	OBYWPUMYSJSSFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	12
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.33
logP	3.5473
PSA	144.28
MR	170.383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.09881
PM7_Total_Energy_ev	-8088.8228
PM7_Electronic_Energy_ev	-95972.46504
PM7_Dipole_Debye	2.0091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	602.47
PM7_COSMO_Volue_cubic_ang	765.8
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.947354701567189
OPENEYE_Name	[(1~{R},2~{R},6~{S},7~{S},8~{R},10~{S},11~{S},12~{R},14~{S},16~{S},17~{R},18~{R})-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl] (2~{E},4~{E})-deca-2,4-dienoate
SMILES	c1ccc(cc1)C23OC4C5C6C(O6)(C(C7(C(=O)C(=CC7C5(O2)C(C(C4(O3)C(=C)C)OC(=O)C=CC=CCCCCC)C)C)O)O)CO
Canonical_SMILES	CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1
InChI	1/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3
InChI_3D	1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
AuxInfo	1/0/N:32,10,30,29,31,35,37,36,33,14,13,1,2,3,11,4,5,12,7,34,15,8,19,6,17,16,18,9,22,21,20,23,28,25,26,27,24,46,39,38,44,45,47,41,40,42,43/E:(13,14)(16,17)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;w11;s11;w13;d10;s12;s7;;;s18;s18;s19;;s6;s9s17s23;s15s20s22;s17s18s19;s21s23;s8;s15;s19;;s14;s28;s32;s33;s35s36;d9;d16;s20s24;s21s28;s24s26;s24s27;s23;s25;s34;s16s22;s1;s2;s3;s4;s5;s7;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.2021,6.5211,0;4.5952,7.4406,0;3.8421,8.0985,0;-.7455,3.4707,0;5.5141,1.1866,0;5.3405,2.1714,0;4.7481,.5438,0;4.9217,-.441,0;-.1577,4.2797,0;4.4008,2.5135,0;3.2062,6.6107,0;1.5827,5.8289,0;3.0827,4.9628,0;1.0827,4.9628,0;.9592,6.6107,0;2.5827,4.0968,0;2.0827,8.0195,0;0,3.7604,0;2.9836,7.5856,0;1.5827,4.0968,0;2.5827,5.8289,0;1.1817,7.5856,0;5.5701,7.6631,0;-.5645,5.1933,0;3.8487,4.32,0;9.6202,-2.1511,0;5.8614,-.783,0;.5424,9.2146,0;8.6805,-1.809,0;6.8011,-1.125,0;7.7408,-1.467,0;3.9317,9.0945,0;3.6347,1.8707,0;.1045,4.7549,0;.2261,7.2909,0;.9135,3.3537,0;3.0827,6.6949,0;2.7062,8.8013,0;2.2018,6.9621,0;.177,10.1455,0;4.2271,3.4983,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4586,6.0918,0;-1.2428,3.523,0;-.5422,3.0139,0;5.984,1.0156,0;5.7235,2.4928,0;4.2782,.7149,0;4.5387,-.7624,0;3.4027,6.1509,0;1.7996,6.2793,0;3.4657,5.2842,0;1.5827,4.9628,0;.5927,6.2706,0;2.4958,3.6044,0;1.7709,8.4104,0;5.4588,8.1506,0;5.6814,7.1756,0;6.0576,7.7744,0;-.1077,5.3966,0;-1.0212,4.9899,0;-.7678,5.6501,0;4.1701,4.7031,0;3.5273,3.937,0;4.2317,3.9987,0;9.7912,-1.6812,0;9.4492,-2.6209,0;10.09,-2.3221,0;6.0324,-.3131,0;5.6904,-1.2528,0;.0769,9.032,0;1.0078,9.3973,0;8.5095,-2.2789,0;8.8515,-1.3392,0;6.9721,-.6552,0;6.6301,-1.5948,0;7.5698,-1.9369,0;7.9118,-.9972,0;2.5235,9.2668,0;1.7364,7.1448,0;-.3174,10.22,0;
Duplicates	ChEBI5514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5514.sdf