CompChem-Database: details for selected entry

ChEBI188188_s0_p0 (102545)

FormulaC42H75N3O8
MW750.07
InChIKeyHBYLSHNUNMUXCU-HAECPCFUNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms53
Number_Rings6
Number_Bonds133
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers18
ONatoms11
HB_Donor9
HB_Acceptor7
OpenEye_HB_Donors11
OpenEye_HB_Acceptors9
Lipinski_HB_Donors9
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP4.33
logP4.8635
PSA215.24
MR208.379
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-400.04138
PM7_Total_Energy_ev-9092.91055
PM7_Electronic_Energy_ev-133506.46461
PM7_Dipole_Debye4.25505
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.002
PM7_LUMO_Energy_ev1.432
PM7_COSMO_Area_square_ang606.12
PM7_COSMO_Volue_cubic_ang971.72
PM7_Electron_Affinity_ev-1.432
PM7_Ionization_Energy_ev9.002
PM7_Energy_Gap_ev10.434
PM7_Global_Hardness_ev5.217
PM7_Global_Softness_ev0.19168104274487252
PM7_Chemical_Potential_ev-3.785
PM7_Electronigativity_ev3.785
PM7_Back_Donation_Energy_ev-1.30425
PM7_Electrophilicity_ev1.3730328732988308
OPENEYE_Name2-[(1~{S},2~{S},3~{R},4~{S},5~{R})-2-[(2~{S},3~{R},4~{S},7~{S})-7-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-octoxy]-3,4,5-trihydroxy-3-(hydroxymethyl)cyclopentyl]guanidine
SMILESC(=NC1C(C(C(C1OCC(C(C(CCC(C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C)C)O)O)O)(CO)O)O)O)(N)N
Canonical_SMILESOC[C@]1(O)[C@@H](OC[C@@H]([C@@H]([C@H](CC[C@@H]([C@H]2CC[C@@]3([C@H]2CC[C@]2([C@@H]3CC[C@H]3[C@]2(C)CC[C@@H]2[C@]3(C)CCCC2(C)C)C)C)C)O)O)O)[C@H]([C@H]([C@@H]1O)O)N=C(N)N
InChI1/C42H75N3O8/c1-23(9-10-26(47)32(49)27(48)21-53-35-31(45-36(43)44)33(50)34(51)42(35,52)22-46)24-13-18-38(4)25(24)14-19-40(6)29(38)11-12-30-39(5)17-8-16-37(2,3)28(39)15-20-41(30,40)7/h23-35,46-52H,8-22H2,1-7H3,(H4,43,44,45)/f/h43-44H2
InChI_3D1S/C42H75N3O8/c1-23(9-10-26(47)32(49)27(48)21-53-35-31(45-36(43)44)33(50)34(51)42(35,52)22-46)24-13-18-38(4)25(24)14-19-40(6)29(38)11-12-30-39(5)17-8-16-37(2,3)28(39)15-20-41(30,40)7/h23-35,46-52H,8-22H2,1-7H3,(H4,43,44,45)/t23-,24+,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,38+,39-,40-,41-,42+/m0/s1
AuxInfo1/1/N:34,32,33,28,29,30,31,2,36,37,3,4,7,5,6,12,8,11,9,10,38,35,39,17,13,40,41,16,14,15,18,42,19,21,20,1,26,22,23,24,25,27,44,45,43,49,50,51,52,46,47,48,53/E:(2,3)(43,44)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s5;s6;s7;s2;s5;s3;s4;s6;s7s13;;s18;s18;s19;s11s13s14;s8s15s16;s9s14;s10s15s24;s12s16;s20s21;s22;s23;s24;s25;s26;s26;;s27;;s36;;s17s34s36;s37;s38;s40s41;d1s18;s1;s1;s19;s21;s27;s35;s40;s41;s42;s20s38;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;/rC:2.0188,-1.318,0;-7.9494,-10.2998,0;-3.971,-9.8852,0;-4.9656,-9.9888,0;-2.7483,-7.1456,0;-6.7268,-7.5602,0;-.9598,-9.0389,0;-6.9548,-10.1961,0;-3.7429,-7.2493,0;-5.7322,-7.4566,0;-1.8262,-9.5381,0;-8.5365,-9.4902,0;-2.1613,-7.9552,0;-3.5634,-8.972,0;-5.5526,-9.1793,0;-7.1343,-8.4734,0;-1.1668,-8.0606,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-2.5688,-8.8683,0;-6.5473,-9.2829,0;-4.1505,-8.1624,0;-5.1451,-8.2661,0;-8.1289,-8.577,0;-1.3079,.9519,0;-3.1111,-10.5322,0;-7.5419,-9.3866,0;-4.558,-9.0756,0;-6.1397,-8.3697,0;-8.0053,-6.8314,0;-9.8266,-8.1522,0;.8224,-7.8533,0;-2.9071,.2411,0;-.2759,-6.9623,0;-.3795,-5.9677,0;-.7941,-1.9892,0;-.1722,-7.9569,0;-.4832,-4.9731,0;-.6905,-2.9838,0;-.5868,-3.9785,0;1.7112,-.3665,0;2.9966,-1.5274,0;1.3485,-2.0601,0;1.1882,2.4666,0;-1.6745,2.8406,0;-1.8091,1.8172,0;-3.8209,-.165,0;.5115,-4.8694,0;-1.6851,-3.0875,0;.4078,-3.8748,0;-.8978,-.9946,0;-8.399,-10.5186,0;-7.812,-10.7805,0;-4.0063,-10.3839,0;-3.4859,-10.0066,0;-5.4152,-10.2076,0;-4.8282,-10.4696,0;-2.2987,-6.9268,0;-2.8857,-6.6649,0;-6.6915,-7.0615,0;-7.2118,-7.4388,0;-.7568,-9.4958,0;-.4841,-8.8848,0;-6.9901,-10.6949,0;-6.4698,-10.3175,0;-3.7076,-6.7505,0;-4.228,-7.1279,0;-5.2826,-7.2378,0;-5.8696,-6.9758,0;-2.1981,-9.8724,0;-1.5327,-9.9429,0;-8.9508,-9.2103,0;-8.8841,-9.8496,0;-2.6586,-8.007,0;-3.3596,-8.5154,0;-5.7564,-9.6359,0;-7.3381,-8.93,0;-1.1664,-7.5606,0;-.0526,-.4972,0;.7681,.7478,0;-1.4907,-.1031,0;-.1665,1.9145,0;-3.5864,-10.3773,0;-2.6357,-10.6871,0;-3.266,-11.0076,0;-7.5937,-8.8893,0;-7.49,-9.8839,0;-8.0392,-9.4384,0;-5.0146,-8.8719,0;-4.1014,-9.2794,0;-4.7618,-9.5322,0;-6.1915,-7.8724,0;-6.0879,-8.8671,0;-6.637,-8.4216,0;-7.5066,-6.8667,0;-8.5041,-6.7961,0;-7.97,-6.3327,0;-9.7052,-7.6671,0;-9.948,-8.6372,0;-10.3116,-8.0308,0;.8742,-8.3506,0;1.3197,-7.8014,0;.7706,-7.356,0;-2.704,-.2158,0;-3.1101,.698,0;-.7732,-7.0141,0;.2214,-6.9105,0;.1178,-5.9159,0;-.8768,-6.0195,0;-.2968,-1.9374,0;-1.2914,-2.0411,0;-.1204,-8.4542,0;-.9805,-5.0249,0;-.1931,-2.932,0;-1.0841,-4.0303,0;3.3317,-1.1563,0;3.1504,-2.0031,0;1.5023,-2.5359,0;.8596,-1.9554,0;1.6882,2.4661,0;-1.521,3.3164,0;-2.3091,1.8165,0;-3.8734,-.6623,0;.805,-5.2742,0;-1.9786,-2.6827,0;.6116,-3.4182,0;
DuplicatesChEBI188188_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188188_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188188_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188188_s0_p0.sdf