CompChem-Database: details for selected entry

ChEBI185154_s0_t1 (99815)

FormulaC53H80O6
MW813.21
InChIKeyPSUMMMLNGMQSCE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms59
Number_Rings2
Number_Bonds140
Rotat_Bonds27
Unbranched_Chain12
Chiral_Centers4
ONatoms6
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP13.08
logP12.6114
PSA104.06
MR252.405
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-268.20815
PM7_Total_Energy_ev-9361.70159
PM7_Electronic_Energy_ev-118193.87174
PM7_Dipole_Debye8.36611
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.135
PM7_LUMO_Energy_ev-1.106
PM7_COSMO_Area_square_ang850.8
PM7_COSMO_Volue_cubic_ang1157.27
PM7_Electron_Affinity_ev1.106
PM7_Ionization_Energy_ev8.135
PM7_Energy_Gap_ev7.029
PM7_Global_Hardness_ev3.5145
PM7_Global_Softness_ev0.28453549580310145
PM7_Chemical_Potential_ev-4.6205
PM7_Electronigativity_ev4.6205
PM7_Back_Donation_Energy_ev-0.878625
PM7_Electrophilicity_ev3.0372770308721013
OPENEYE_Name[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(1~{R},4~{R})-1,4-dihydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-2-[(2~{Z})-2-[(4~{R},6~{S})-4-hydroxy-2,2,6-trimethyl-cyclohexylidene]acetyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenyl] tridecanoate
SMILESC1=C(C(C(CC1O)(C)C)(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)C=C2C(CC(CC2(C)C)O)C)COC(=O)CCCCCCCCCCCC)C)C)C)O)C
Canonical_SMILESCCCCCCCCCCCCC(=O)OC/C(=CC=CC(=CC=CC=C(C=CC=C(C=C[C@]1(O)C(=C[C@@H](CC1(C)C)O)C)/C)/C)C)/C(=O)/C=C1/[C@@H](C)C[C@H](CC1(C)C)O
InChI1/C53H80O6/c1-11-12-13-14-15-16-17-18-19-20-31-50(57)59-39-45(49(56)36-48-43(5)34-46(54)37-51(48,7)8)30-24-29-41(3)26-22-21-25-40(2)27-23-28-42(4)32-33-53(58)44(6)35-47(55)38-52(53,9)10/h21-30,32-33,35-36,43,46-47,54-55,58H,11-20,31,34,37-39H2,1-10H3
InChI_3D1S/C53H80O6/c1-11-12-13-14-15-16-17-18-19-20-31-50(57)59-39-45(49(56)36-48-43(5)34-46(54)37-51(48,7)8)30-24-29-41(3)26-22-21-25-40(2)27-23-28-42(4)32-33-53(58)44(6)35-47(55)38-52(53,9)10/h21-30,32-33,35-36,43,46-47,54-55,58H,11-20,31,34,37-39H2,1-10H3/b22-21+,27-23+,29-24+,33-32+,40-25+,41-26+,42-28+,45-30+,48-36-/t43-,46+,47-,53-/m0/s1
AuxInfo1/0/N:40,33,34,35,32,31,36,37,38,39,44,46,48,50,52,53,51,49,47,45,5,6,7,8,11,12,9,13,10,14,43,15,16,23,1,41,25,24,42,17,18,19,3,2,20,27,26,4,21,22,29,30,28,57,56,54,55,58,59/E:(7,8)(9,10)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s9w11;s10w12;w13s15;w14;s20;;s3;;;s1s24;s23s25;s2s16;s4s25;s24s28;s2;s3;s17;s18;s19;s29;s29;s30;s30;;w4s21;s20;s22;s40;s43;s44;s45;s46;s47;s48;s49;s50;s51s52;d21;d22;s26;s27;s28;s22s42;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s31;s32;s32;s32;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;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s56;s57;s58;/rC:;-.8675,.4975,0;-11.7123,11.006,0;-11.0602,10.2411,0;-5.1314,6.9,0;-5.7757,7.6648,0;-4.5232,3.4898,0;-6.384,11.0751,0;-5.1675,4.2545,0;-5.7397,10.3103,0;-5.4716,5.9597,0;-5.4356,8.6052,0;-4.8634,2.5494,0;-7.3684,10.8995,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.8273,5.1949,0;-6.0799,9.37,0;-4.2191,1.7846,0;-8.0127,11.6643,0;-8.9972,11.4887,0;-7.9767,14.3098,0;-12.7019,10.8295,0;.8675,1.5027,0;-12.3973,9.1214,0;.8675,.4975,0;-13.0393,9.8881,0;-.8675,1.5027,0;-11.4077,9.2979,0;0,2.0104,0;-1.7328,-.0038,0;-12.3173,12.6481,0;-3.8428,5.3705,0;-7.0643,9.1944,0;-4.5592,.8443,0;-10.4232,9.1223,0;-11.4077,7.5479,0;-.6443,2.7752,0;1.1275,3.3488,0;-3.8946,25.5942,0;-9.3374,10.5484,0;-7.6726,12.6047,0;-7.6365,15.2502,0;-4.2348,24.6538,0;-7.2963,16.1905,0;-4.575,23.7134,0;-6.9562,17.1309,0;-4.9151,22.7731,0;-6.616,18.0713,0;-5.2553,21.8327,0;-6.2758,19.0116,0;-5.5955,20.8924,0;-5.9356,19.952,0;-9.6415,12.2535,0;-8.9611,14.1342,0;2.5912,.7997,0;-14.1629,8.5464,0;-1.4725,3.1448,0;-7.3324,13.545,0;0,-.5,0;-11.2808,11.2585,0;-4.6392,6.9878,0;-6.268,7.577,0;-4.031,3.5776,0;-6.2139,11.5453,0;-5.6597,4.1667,0;-5.2474,10.3981,0;-5.9638,5.8719,0;-4.9433,8.693,0;-5.3556,2.4616,0;-7.5385,10.4293,0;-3.0645,2.4304,0;-2.7604,.7252,0;-13.1946,10.9144,0;-12.7034,11.3295,0;1.0404,1.9719,0;1.3597,1.4149,0;-12.2258,8.6517,0;-12.8303,8.8714,0;1.0376,.0273,0;-13.4731,10.1368,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-12.7865,12.4752,0;-11.8481,12.8209,0;-12.4902,13.1172,0;-3.7551,4.8783,0;-3.9306,5.8627,0;-3.3506,5.4583,0;-7.1521,9.6866,0;-6.9765,8.7022,0;-7.5565,9.1066,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-10.3354,9.6146,0;-10.511,8.6301,0;-9.931,9.0345,0;-11.9077,7.5479,0;-10.9077,7.5479,0;-11.4077,7.0479,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.3648,25.7643,0;-3.4244,25.4241,0;-3.7245,26.0643,0;-9.0152,10.166,0;-8.1427,12.7748,0;-7.2024,12.4346,0;-8.1067,15.4203,0;-7.1663,15.0801,0;-3.7646,24.4837,0;-4.705,24.8239,0;-7.7665,16.3606,0;-6.8262,16.0205,0;-4.1048,23.5434,0;-5.0451,23.8835,0;-7.4263,17.301,0;-6.486,16.9608,0;-4.445,22.603,0;-5.3853,22.9432,0;-7.0862,18.2413,0;-6.1458,17.9012,0;-4.7851,21.6626,0;-5.7255,22.0028,0;-6.746,19.1817,0;-5.8056,18.8415,0;-5.1253,20.7223,0;-6.0657,21.0624,0;-6.4058,20.1221,0;-5.4655,19.7819,0;2.9122,.4164,0;-14.6554,8.6327,0;-1.9652,3.2297,0;
DuplicatesChEBI185154_s0_t1
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185154_s0_t1.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185154_s0_t1.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185154_s0_t1.sdf