CompChem-Database: details for selected entry

CHEMBL5199796_p7 (2542789)

FormulaC33H40NO4
MW514.68
InChIKeyOSDBSGOACMICOL-LVIBNDAWNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms78
Number_Heavy_Atoms38
Number_Rings8
Number_Bonds85
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers6
ONatoms5
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP5.46
logP5.6532
PSA49.2
MR151.72
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol52.14814
PM7_Total_Energy_ev-5952.74394
PM7_Electronic_Energy_ev-67578.53832
PM7_Dipole_Debye12.35662
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.967
PM7_LUMO_Energy_ev-3.185
PM7_COSMO_Area_square_ang477.83
PM7_COSMO_Volue_cubic_ang626.65
PM7_Electron_Affinity_ev3.185
PM7_Ionization_Energy_ev10.967
PM7_Energy_Gap_ev7.782
PM7_Global_Hardness_ev3.891
PM7_Global_Softness_ev0.2570033410434336
PM7_Chemical_Potential_ev-7.076
PM7_Electronigativity_ev7.076
PM7_Back_Donation_Energy_ev-0.97275
PM7_Electrophilicity_ev6.434049858648162
OPENEYE_Name[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-(p-tolyl)methanone
SMILESc1cc(ccc1C(=O)C2(CC34CCC2(C5C36c7c(ccc(c7O5)OC)CC4[NH+](CC6)CC8CC8)OC)C)C
Canonical_SMILESCOc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@](C2)(C)C(=O)c1ccc(cc1)C)CC1CC1
InChI1/C33H39NO4/c1-20-5-9-22(10-6-20)28(35)30(2)19-31-13-14-33(30,37-4)29-32(31)15-16-34(18-21-7-8-21)25(31)17-23-11-12-24(36-3)27(38-29)26(23)32/h5-6,9-12,21,25,29H,7-8,13-19H2,1-4H3/p+1/fC33H40NO4/h34H/q+1
InChI_3D1S/C33H39NO4/c1-20-5-9-22(10-6-20)28(35)30(2)19-31-13-14-33(30,37-4)29-32(31)15-16-34(18-21-7-8-21)25(31)17-23-11-12-24(36-3)27(38-29)26(23)32/h5-6,9-12,21,25,29H,7-8,13-19H2,1-4H3/p+1/t25-,29-,30+,31-,32+,33+/m1/s1
AuxInfo1/1/N:29,30,31,32,4,5,15,16,1,2,3,6,17,18,19,21,14,33,20,10,22,7,8,12,23,9,11,13,24,26,27,25,28,34,35,37,38,36/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;s7;s8;;s15;;s17;;;s19;s15s16;s14;;s9s19s24;s13s20;s17s20s23s25;s18s24s26;s10;s26;;;s22;s21s23s33;d13;s11s24;s12s31;s28s32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-3.1485,-7.033,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1188,-6.7911,0;;-2.4539,-6.3137,0;-2.7295,-5.3524,0;0,2.0104,0;-3.6998,-5.1105,0;-4.3945,-5.8299,0;0,-1.75,0;-1.4836,-6.5556,0;2.1146,-7.7926,0;2.3905,-8.7538,0;-.8728,-3.391,0;-1.5155,-2.625,0;-2.7295,-5.3524,0;-.8728,-3.391,0;-2.4539,-6.3137,0;1.4181,-8.5128,0;-.7889,-5.8363,0;-2.8424,-3.7383,0;-2.1996,-4.5044,0;-1.5155,-2.625,0;-1.2148,-4.3307,0;-2.5004,-2.7986,0;0,3.0104,0;-2.1141,-.9805,0;-6.0594,-6.3073,0;-4.268,-.692,0;-.0328,-7.5342,0;-1.4836,-6.5556,0;.866,-2.25,0;-3.7696,-4.1129,0;-5.3648,-5.5879,0;-3.6252,-1.4581,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0107,-7.5137,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4661,-7.1508,0;-1.6869,-7.0124,0;-1.069,-6.8352,0;2.5639,-7.5734,0;1.8208,-7.388,0;2.3562,-9.2526,0;2.8878,-8.7011,0;-.4397,-3.641,0;-.5514,-3.008,0;-1.0825,-2.375,0;-1.6866,-2.1552,0;-3.0234,-4.9479,0;-3.1789,-5.5716,0;-.4397,-3.641,0;-.5514,-3.008,0;-2.9511,-6.366,0;-2.4887,-6.8125,0;1.215,-8.9697,0;-.3038,-5.9572,0;-3.202,-3.391,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.6442,-.8095,0;-2.2851,-.5107,0;-2.5839,-1.1515,0;-5.6997,-6.6546,0;-6.4191,-5.9599,0;-6.4067,-6.6669,0;-4.651,-1.0134,0;-3.885,-.3706,0;-4.5894,-.309,0;.2468,-7.1197,0;-.3123,-7.9487,0;-1.6869,-7.0124,0;
DuplicatesCHEMBL5199796_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.sdf