CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193891 (2536446)

Formula C₃₈H₄₉NO₈

MW 647.81

InChIKey XEMWGCFJEPNZJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.35

logP 6.3342

PSA 116.28

MR 179.091

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.05659

PM7_Total_Energy_ev -7878.0341

PM7_Electronic_Energy_ev -94831.94763

PM7_Dipole_Debye 6.85487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 583.34

PM7_COSMO_Volue_cubic_ang 813.03

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.6166421065201817

OPENEYE_Name 2-[[(8~{S},14~{R})-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-1,3,9,11-tetraoxo-8,14-dihydrochromeno[2,3-c]xanthen-7-yl]oxy]-~{N},~{N}-dimethyl-acetamide

SMILES c1c2c(c3c(c1OCC(=O)N(C)C)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C

Canonical_SMILES CN(C(=O)COc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)C

InChI 1/C38H49NO8/c1-17(2)22-24-19(45-16-21(40)39(13)14)15-20-25(28(24)47-32-27(22)30(42)36(7,8)34(44)38(32,11)12)23(18(3)4)26-29(41)35(5,6)33(43)37(9,10)31(26)46-20/h15,17-18,22-23H,16H2,1-14H3

InChI_3D 1S/C38H49NO8/c1-17(2)22-24-19(45-16-21(40)39(13)14)15-20-25(28(24)47-32-27(22)30(42)36(7,8)34(44)38(32,11)12)23(18(3)4)26-29(41)35(5,6)33(43)37(9,10)31(26)46-20/h15,17-18,22-23H,16H2,1-14H3/t22-,23+/m0/s1

AuxInfo 1/0/N:32,33,30,31,26,27,28,29,22,23,24,25,34,35,1,36,38,37,6,4,15,17,16,3,2,7,8,5,11,12,9,10,13,14,20,21,18,19,39,44,40,41,42,43,47,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s18;s18;s19;s19;s20;s20;s21;s21;;;;;;;s15;s16s30s31;s17s32s33;s15s34s35;d11;d12;d13;d14;d15;s4s9;s5s10;s6s36;s1;s16;s17;s22;s22;s22;s23;s23;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;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s38;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;3.4759,.0101,0;4.3366,1.5272,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;6.1023,-2.4739,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;5.2453,-3.9791,0;4.3702,-2.4844,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;5.2393,-2.9791,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;6.9713,-2.9687,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;5.7453,-3.9761,0;4.7453,-3.9821,0;5.2483,-4.4791,0;4.1229,-2.9189,0;4.6176,-2.0499,0;3.9357,-2.237,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5193891

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193891.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193891.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193891.sdf

Formula	C₃₈H₄₉NO₈
MW	647.81
InChIKey	XEMWGCFJEPNZJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.35
logP	6.3342
PSA	116.28
MR	179.091
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.05659
PM7_Total_Energy_ev	-7878.0341
PM7_Electronic_Energy_ev	-94831.94763
PM7_Dipole_Debye	6.85487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	583.34
PM7_COSMO_Volue_cubic_ang	813.03
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.6166421065201817
OPENEYE_Name	2-[[(8~{S},14~{R})-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-1,3,9,11-tetraoxo-8,14-dihydrochromeno[2,3-c]xanthen-7-yl]oxy]-~{N},~{N}-dimethyl-acetamide
SMILES	c1c2c(c3c(c1OCC(=O)N(C)C)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C
Canonical_SMILES	CN(C(=O)COc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)C
InChI	1/C38H49NO8/c1-17(2)22-24-19(45-16-21(40)39(13)14)15-20-25(28(24)47-32-27(22)30(42)36(7,8)34(44)38(32,11)12)23(18(3)4)26-29(41)35(5,6)33(43)37(9,10)31(26)46-20/h15,17-18,22-23H,16H2,1-14H3
InChI_3D	1S/C38H49NO8/c1-17(2)22-24-19(45-16-21(40)39(13)14)15-20-25(28(24)47-32-27(22)30(42)36(7,8)34(44)38(32,11)12)23(18(3)4)26-29(41)35(5,6)33(43)37(9,10)31(26)46-20/h15,17-18,22-23H,16H2,1-14H3/t22-,23+/m0/s1
AuxInfo	1/0/N:32,33,30,31,26,27,28,29,22,23,24,25,34,35,1,36,38,37,6,4,15,17,16,3,2,7,8,5,11,12,9,10,13,14,20,21,18,19,39,44,40,41,42,43,47,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s18;s18;s19;s19;s20;s20;s21;s21;;;;;;;s15;s16s30s31;s17s32s33;s15s34s35;d11;d12;d13;d14;d15;s4s9;s5s10;s6s36;s1;s16;s17;s22;s22;s22;s23;s23;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;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s38;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;3.4759,.0101,0;4.3366,1.5272,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;6.1023,-2.4739,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;5.2453,-3.9791,0;4.3702,-2.4844,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;5.2393,-2.9791,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;6.9713,-2.9687,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;5.7453,-3.9761,0;4.7453,-3.9821,0;5.2483,-4.4791,0;4.1229,-2.9189,0;4.6176,-2.0499,0;3.9357,-2.237,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5193891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193891.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193891.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193891.sdf