CompChem-Database: details for selected entry

CHEMBL5199915_s0 (2542907)

FormulaC29H37NO4
MW463.62
InChIKeyLYLAISSVRNSFCO-SREBMQDQNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms71
Number_Heavy_Atoms34
Number_Rings5
Number_Bonds75
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers4
ONatoms5
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations1
XLogP30
XLogP7.32
logP7.3153
PSA56.79
MR135.967
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-150.51727
PM7_Total_Energy_ev-5429.48406
PM7_Electronic_Energy_ev-52916.49215
PM7_Dipole_Debye1.99311
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.51
PM7_LUMO_Energy_ev-0.073
PM7_COSMO_Area_square_ang465.96
PM7_COSMO_Volue_cubic_ang572.98
PM7_Electron_Affinity_ev0.073
PM7_Ionization_Energy_ev8.51
PM7_Energy_Gap_ev8.437
PM7_Global_Hardness_ev4.2185
PM7_Global_Softness_ev0.23705108450871162
PM7_Chemical_Potential_ev-4.2915
PM7_Electronigativity_ev4.2915
PM7_Back_Donation_Energy_ev-1.054625
PM7_Electrophilicity_ev2.1828816226146737
OPENEYE_Name[(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl] ~{N}-(4-methoxyphenyl)carbamate
SMILESc1cc(ccc1NC(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C)OC
Canonical_SMILESCOc1ccc(cc1)NC(=O)Oc1ccc2c(c1)C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C
InChI1/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/f/h30H
InChI_3D1S/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/t24-,25+,28+,29-/m1/s1
AuxInfo1/1/N:26,27,25,28,29,15,1,2,4,5,6,3,16,18,17,19,7,14,8,9,11,12,10,21,20,13,23,22,24,30,31,34,33,32/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s8;;;s15;s15;s16;s14;s16;s17s20s21;s18s21;s19s20;s22;s23;s23;s24;;s9s13;d13;s10s24;s12s13;s11s29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:-6.9905,2.0035,0;-8.7255,1.9984,0;-5.2449,-2.9996,0;-6.9935,3.0087,0;-8.7285,3.0036,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-7.8565,1.5035,0;-4.3785,-2.5002,0;-7.8625,3.5138,0;-6.1156,-1.4914,0;-6.9861,.006,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.0009,5.0164,0;-7.8536,.5035,0;-6.1215,.5086,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-7.8654,4.5138,0;-6.5571,1.7542,0;-9.1574,1.7465,0;-5.2444,-3.4996,0;-6.5605,3.2587,0;-9.163,3.251,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-6.7496,4.5841,0;-7.2522,5.4487,0;-6.5686,5.2677,0;-8.2858,.2522,0;
DuplicatesCHEMBL5199915_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.sdf