CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186154_s0 (100707)

Formula C₃₆H₅₄O₆

MW 582.82

InChIKey PWAYOKPSDOKFKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.12

logP 6.728

PSA 99.38

MR 175.641

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.91837

PM7_Total_Energy_ev -6921.0015

PM7_Electronic_Energy_ev -67786.40203

PM7_Dipole_Debye 3.1872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.816

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 688.28

PM7_COSMO_Volue_cubic_ang 786.39

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 7.816

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 2.6235022733731173

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-1,1,5,9,14,18,22-heptamethyltricosa-5,7,9,11,13,15,17,19,21-nonaenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C(=CC=C(C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C)C=C(C=CC=C(C=CC=C(C)C)C)C

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

InChI 1/C36H54O6/c1-26(2)15-11-18-29(5)21-12-19-27(3)16-9-10-17-28(4)20-13-22-30(6)23-14-24-36(7,8)42-35-34(40)33(39)32(38)31(25-37)41-35/h9-13,15-22,31-35,37-40H,14,23-25H2,1-8H3

InChI_3D 1S/C36H54O6/c1-26(2)15-11-18-29(5)21-12-19-27(3)16-9-10-17-28(4)20-13-22-30(6)23-14-24-36(7,8)42-35-34(40)33(39)32(38)31(25-37)41-35/h9-13,15-22,31-35,37-40H,14,23-25H2,1-8H3/b10-9+,18-11+,19-12+,20-13+,27-16+,28-17+,29-21+,30-22+/t31-,32-,33-,34+,35+/m1/s1

AuxInfo 1/0/N:27,28,24,25,26,29,30,31,1,2,4,3,5,34,12,9,10,7,6,8,11,13,32,35,33,17,14,15,16,18,22,20,19,21,23,36,41,39,38,40,37,42/E:(1,2)(7,8)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;s6w9;s8w10;s7w11;d12;w13;;s19;s19;s20;s21;s14;s15;s16;s17;s17;s18;;;s18;s22;s32;s34;s30s31s35;s22s23;s19;s20;s21;s33;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;s41;/rC:-6.9756,1.9091,0;-6.207,2.5489,0;-9.2813,-.0102,0;-11.4975,2.6522,0;-2.7932,3.137,0;-8.5127,.6296,0;-11.3278,1.6667,0;-3.5618,2.4972,0;-6.8058,.9236,0;-5.2687,2.2032,0;-10.2196,.3355,0;-10.729,3.292,0;-2.963,4.1225,0;-7.5744,.2838,0;-4.5001,2.8429,0;-10.3894,1.321,0;-10.8987,4.2774,0;-2.1944,4.7622,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4046,-.7016,0;-4.6699,3.8284,0;-9.6209,1.9608,0;-10.1302,4.9172,0;-11.8371,4.6232,0;-2.3642,5.7477,0;1.9046,4.3177,0;2.4973,3.0337,0;-1.2561,4.4165,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;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;-7.4448,2.082,0;-6.2919,3.0416,0;-9.1964,-.5029,0;-11.9667,2.825,0;-2.3241,2.9641,0;-8.5976,1.1223,0;-11.712,1.3468,0;-3.4769,2.0045,0;-6.3367,.7508,0;-5.1838,1.7104,0;-10.6039,.0156,0;-10.2598,3.1191,0;-3.4322,4.2953,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.8974,-.7865,0;-6.9119,-.6167,0;-7.3197,-1.1944,0;-4.1772,3.9133,0;-5.1626,3.7435,0;-4.7548,4.3212,0;-9.9407,2.345,0;-9.301,1.5765,0;-9.2366,2.2806,0;-9.8103,4.5329,0;-10.4501,5.3015,0;-9.7459,5.2371,0;-11.6642,5.0923,0;-12.0099,4.154,0;-12.3063,4.796,0;-1.8715,5.8326,0;-2.8569,5.6628,0;-2.4491,6.2405,0;1.4355,4.4906,0;2.3738,4.1449,0;2.0775,4.7869,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI186154_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186154_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186154_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186154_s0.sdf

Formula	C₃₆H₅₄O₆
MW	582.82
InChIKey	PWAYOKPSDOKFKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.12
logP	6.728
PSA	99.38
MR	175.641
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.91837
PM7_Total_Energy_ev	-6921.0015
PM7_Electronic_Energy_ev	-67786.40203
PM7_Dipole_Debye	3.1872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.816
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	688.28
PM7_COSMO_Volue_cubic_ang	786.39
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	7.816
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	2.6235022733731173
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-1,1,5,9,14,18,22-heptamethyltricosa-5,7,9,11,13,15,17,19,21-nonaenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=CC=C(C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C)C=C(C=CC=C(C=CC=C(C)C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)C)C)/C)/C)(C)C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C36H54O6/c1-26(2)15-11-18-29(5)21-12-19-27(3)16-9-10-17-28(4)20-13-22-30(6)23-14-24-36(7,8)42-35-34(40)33(39)32(38)31(25-37)41-35/h9-13,15-22,31-35,37-40H,14,23-25H2,1-8H3
InChI_3D	1S/C36H54O6/c1-26(2)15-11-18-29(5)21-12-19-27(3)16-9-10-17-28(4)20-13-22-30(6)23-14-24-36(7,8)42-35-34(40)33(39)32(38)31(25-37)41-35/h9-13,15-22,31-35,37-40H,14,23-25H2,1-8H3/b10-9+,18-11+,19-12+,20-13+,27-16+,28-17+,29-21+,30-22+/t31-,32-,33-,34+,35+/m1/s1
AuxInfo	1/0/N:27,28,24,25,26,29,30,31,1,2,4,3,5,34,12,9,10,7,6,8,11,13,32,35,33,17,14,15,16,18,22,20,19,21,23,36,41,39,38,40,37,42/E:(1,2)(7,8)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;s6w9;s8w10;s7w11;d12;w13;;s19;s19;s20;s21;s14;s15;s16;s17;s17;s18;;;s18;s22;s32;s34;s30s31s35;s22s23;s19;s20;s21;s33;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;s41;/rC:-6.9756,1.9091,0;-6.207,2.5489,0;-9.2813,-.0102,0;-11.4975,2.6522,0;-2.7932,3.137,0;-8.5127,.6296,0;-11.3278,1.6667,0;-3.5618,2.4972,0;-6.8058,.9236,0;-5.2687,2.2032,0;-10.2196,.3355,0;-10.729,3.292,0;-2.963,4.1225,0;-7.5744,.2838,0;-4.5001,2.8429,0;-10.3894,1.321,0;-10.8987,4.2774,0;-2.1944,4.7622,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4046,-.7016,0;-4.6699,3.8284,0;-9.6209,1.9608,0;-10.1302,4.9172,0;-11.8371,4.6232,0;-2.3642,5.7477,0;1.9046,4.3177,0;2.4973,3.0337,0;-1.2561,4.4165,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;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;-7.4448,2.082,0;-6.2919,3.0416,0;-9.1964,-.5029,0;-11.9667,2.825,0;-2.3241,2.9641,0;-8.5976,1.1223,0;-11.712,1.3468,0;-3.4769,2.0045,0;-6.3367,.7508,0;-5.1838,1.7104,0;-10.6039,.0156,0;-10.2598,3.1191,0;-3.4322,4.2953,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.8974,-.7865,0;-6.9119,-.6167,0;-7.3197,-1.1944,0;-4.1772,3.9133,0;-5.1626,3.7435,0;-4.7548,4.3212,0;-9.9407,2.345,0;-9.301,1.5765,0;-9.2366,2.2806,0;-9.8103,4.5329,0;-10.4501,5.3015,0;-9.7459,5.2371,0;-11.6642,5.0923,0;-12.0099,4.154,0;-12.3063,4.796,0;-1.8715,5.8326,0;-2.8569,5.6628,0;-2.4491,6.2405,0;1.4355,4.4906,0;2.3738,4.1449,0;2.0775,4.7869,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI186154_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186154_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186154_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186154_s0.sdf