CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186182_s0 (100730)

Formula C₄₁H₅₆O₇

MW 660.89

InChIKey YSGAYBLYIWOPCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.81

logP 7.3686

PSA 116.45

MR 196.516

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.95472

PM7_Total_Energy_ev -7856.74675

PM7_Electronic_Energy_ev -74543.23804

PM7_Dipole_Debye 5.3146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.888

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 768.79

PM7_COSMO_Volue_cubic_ang 871.97

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 7.888

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 3.0140133644306233

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E})-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C(=O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)C)C)/C)/C)/C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3

InChI_3D 1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37+,38+,40+/m1/s1

AuxInfo 1/0/N:36,35,37,34,33,38,39,40,6,5,8,7,9,25,14,13,11,10,16,15,12,17,24,4,3,26,41,20,19,21,18,2,22,1,30,28,27,29,23,31,32,47,45,44,46,42,43,48/E:(7,8)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s5;s6;s7;s8;s9;s4w15;s10w13;s11w14;s12w16;w17;s22;s2;s24;s25;;s27;s27;s28;s29;s1s26;s2;s18;s19;s20;s21;s22;s32;s32;s30;d23;s30s31;s27;s28;s29;s41;s23s31;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s44;s45;s46;s47;/rC:12.8652,16.5316,0;13.8504,16.7028,0;12.2602,14.8895,0;12.8999,14.121,0;8.5606,9.8583,0;7.5751,9.6885,0;11.223,12.0745,0;4.9127,7.4723,0;2.2504,5.2561,0;10.2375,11.9047,0;5.8982,7.6421,0;3.2358,5.4258,0;8.9063,10.7966,0;7.2294,8.7502,0;11.5687,13.0129,0;4.567,6.5339,0;1.9046,4.3177,0;12.5542,13.1826,0;9.8918,10.9664,0;6.2439,8.5804,0;3.5816,6.3642,0;.9192,4.1479,0;.5734,3.2096,0;14.2002,17.6397,0;13.5583,18.4132,0;12.5665,18.2498,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;12.2232,17.3051,0;14.4891,15.9333,0;13.194,12.4141,0;10.5316,10.1978,0;5.6042,9.349,0;2.9418,7.1327,0;.2794,4.9165,0;11.5778,16.5413,0;10.7089,18.1823,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;11.7674,14.8046,0;13.3927,14.2059,0;8.8805,9.474,0;7.2553,10.0728,0;11.5429,11.6902,0;4.5929,7.8566,0;1.9305,5.6403,0;9.9177,12.289,0;6.2181,7.2578,0;3.5557,5.0416,0;8.5865,11.1809,0;7.5493,8.3659,0;11.2488,13.3971,0;4.8869,6.1497,0;2.2245,3.9334,0;14.5241,18.0207,0;14.6314,17.3865,0;13.3916,18.8846,0;13.9931,18.66,0;12.0744,18.3383,0;12.5702,18.7498,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;14.8738,16.2527,0;14.1043,15.614,0;14.8084,15.5486,0;13.5783,12.7339,0;12.8097,12.0942,0;13.5139,12.0298,0;10.9159,10.5177,0;10.1473,9.8779,0;10.8515,9.8136,0;5.2199,9.0291,0;5.9885,9.6689,0;5.2843,9.7333,0;2.5575,6.8129,0;3.3261,7.4526,0;2.6219,7.517,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;11.9597,16.2186,0;11.1959,16.864,0;11.2551,16.1594,0;10.4583,17.7497,0;10.9595,18.615,0;10.2763,18.433,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI186182_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186182_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186182_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186182_s0.sdf

Formula	C₄₁H₅₆O₇
MW	660.89
InChIKey	YSGAYBLYIWOPCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.81
logP	7.3686
PSA	116.45
MR	196.516
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.95472
PM7_Total_Energy_ev	-7856.74675
PM7_Electronic_Energy_ev	-74543.23804
PM7_Dipole_Debye	5.3146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.888
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	768.79
PM7_COSMO_Volue_cubic_ang	871.97
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	7.888
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	3.0140133644306233
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E})-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C(=O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)C)C)/C)/C)/C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3
InChI_3D	1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37+,38+,40+/m1/s1
AuxInfo	1/0/N:36,35,37,34,33,38,39,40,6,5,8,7,9,25,14,13,11,10,16,15,12,17,24,4,3,26,41,20,19,21,18,2,22,1,30,28,27,29,23,31,32,47,45,44,46,42,43,48/E:(7,8)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s5;s6;s7;s8;s9;s4w15;s10w13;s11w14;s12w16;w17;s22;s2;s24;s25;;s27;s27;s28;s29;s1s26;s2;s18;s19;s20;s21;s22;s32;s32;s30;d23;s30s31;s27;s28;s29;s41;s23s31;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s44;s45;s46;s47;/rC:12.8652,16.5316,0;13.8504,16.7028,0;12.2602,14.8895,0;12.8999,14.121,0;8.5606,9.8583,0;7.5751,9.6885,0;11.223,12.0745,0;4.9127,7.4723,0;2.2504,5.2561,0;10.2375,11.9047,0;5.8982,7.6421,0;3.2358,5.4258,0;8.9063,10.7966,0;7.2294,8.7502,0;11.5687,13.0129,0;4.567,6.5339,0;1.9046,4.3177,0;12.5542,13.1826,0;9.8918,10.9664,0;6.2439,8.5804,0;3.5816,6.3642,0;.9192,4.1479,0;.5734,3.2096,0;14.2002,17.6397,0;13.5583,18.4132,0;12.5665,18.2498,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;12.2232,17.3051,0;14.4891,15.9333,0;13.194,12.4141,0;10.5316,10.1978,0;5.6042,9.349,0;2.9418,7.1327,0;.2794,4.9165,0;11.5778,16.5413,0;10.7089,18.1823,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;11.7674,14.8046,0;13.3927,14.2059,0;8.8805,9.474,0;7.2553,10.0728,0;11.5429,11.6902,0;4.5929,7.8566,0;1.9305,5.6403,0;9.9177,12.289,0;6.2181,7.2578,0;3.5557,5.0416,0;8.5865,11.1809,0;7.5493,8.3659,0;11.2488,13.3971,0;4.8869,6.1497,0;2.2245,3.9334,0;14.5241,18.0207,0;14.6314,17.3865,0;13.3916,18.8846,0;13.9931,18.66,0;12.0744,18.3383,0;12.5702,18.7498,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;14.8738,16.2527,0;14.1043,15.614,0;14.8084,15.5486,0;13.5783,12.7339,0;12.8097,12.0942,0;13.5139,12.0298,0;10.9159,10.5177,0;10.1473,9.8779,0;10.8515,9.8136,0;5.2199,9.0291,0;5.9885,9.6689,0;5.2843,9.7333,0;2.5575,6.8129,0;3.3261,7.4526,0;2.6219,7.517,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;11.9597,16.2186,0;11.1959,16.864,0;11.2551,16.1594,0;10.4583,17.7497,0;10.9595,18.615,0;10.2763,18.433,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI186182_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186182_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186182_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186182_s0.sdf