CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197535_p0 (2540408)

Formula C₃₆H₃₄N₂O₅

MW 574.68

InChIKey XYWFZNZTTHKFPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.41

logP 5.5356

PSA 74.03

MR 166.355

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.78425

PM7_Total_Energy_ev -6723.73033

PM7_Electronic_Energy_ev -61080.73669

PM7_Dipole_Debye 6.09195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 609.33

PM7_COSMO_Volue_cubic_ang 685.08

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.949136790138599

OPENEYE_Name 3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]naphtho[3,2-b]benzofuran-11-one

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCCN7CC8(C7)COC8)(C)C

Canonical_SMILES O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)OCCN1CC2(C1)COC2

InChI 1/C36H34N2O5/c1-35(2)30-17-26(41-14-13-38-19-36(20-38)21-40-22-36)8-10-28(30)33(39)32-29-9-6-23(15-31(29)43-34(32)35)5-7-25-16-27(11-12-37-25)42-18-24-3-4-24/h6,8-12,15-17,24H,3-4,13-14,18-22H2,1-2H3

InChI_3D 1S/C36H34N2O5/c1-35(2)30-17-26(41-14-13-38-19-36(20-38)21-40-22-36)8-10-28(30)33(39)32-29-9-6-23(15-31(29)43-34(32)35)5-7-25-16-27(11-12-37-25)42-18-24-3-4-24/h6,8-12,15-17,24H,3-4,13-14,18-22H2,1-2H3

AuxInfo 1/0/N:32,33,23,24,1,3,2,6,4,5,7,11,35,36,8,9,10,34,25,26,27,28,12,29,13,19,20,15,14,17,18,16,22,21,30,31,37,38,39,41,43,42,40/E:(1,2)(3,4)(19,20)(21,22)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;s23;;;;;s23s24;s17s21;s25s26s27s28;s30;s30;s29;;s35;s11d13;s25s26s35;d22;s18s21;s27s28;s20s34;s19s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;/rC:2.9765,-8.6922,0;2.4726,-9.5559,0;4.4896,-7.8328,0;4.9927,-6.9625,0;5.0043,-1.7561,0;4.5079,-.8842,0;.9505,-12.1471,0;2.9838,-6.9588,0;.9635,-10.4122,0;2.9919,-1.7499,0;1.9557,-12.1546,0;3.4804,-7.8284,0;1.9687,-10.4197,0;4.4916,-6.0935,0;4.5,-2.6218,0;4.4961,-4.3562,0;3.4927,-2.621,0;3.4862,-6.094,0;3.4969,-.8786,0;.4595,-11.2759,0;3.4907,-4.3578,0;4.9975,-3.4909,0;-2.8418,-9.2116,0;-2.6612,-8.228,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-1.8976,-8.8766,0;2.9886,-3.4895,0;-1.4142,.0051,0;2.2234,-2.8457,0;1.6477,-4.6139,0;-1.0339,-10.3987,0;1,-.0036,0;2,-.0072,0;2.4699,-11.291,0;;5.9975,-3.4935,0;2.9784,-5.2186,0;-2.8284,.0102,0;-.5404,-11.2684,0;3,-.0108,0;4.7386,-8.2664,0;5.4927,-6.9627,0;5.5043,-1.7586,0;4.7605,-.4527,0;.6967,-12.5779,0;2.4838,-6.9569,0;.7161,-9.9776,0;2.4919,-1.749,0;2.2012,-12.5902,0;-3.3418,-9.2078,0;-2.7589,-9.7046,0;-2.4084,-7.7966,0;-3.1298,-8.0538,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;-1.5124,-8.5578,0;2.5453,-2.4631,0;1.9015,-3.2282,0;1.8408,-2.5237,0;1.3264,-4.2308,0;1.9689,-4.997,0;1.2645,-4.9352,0;-1.4688,-10.6454,0;-.5991,-10.1519,0;.9982,-.5036,0;1.0018,.4964,0;2.0018,.4928,0;1.9982,-.5072,0;

Duplicates CHEMBL5197535_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p0.sdf

Formula	C₃₆H₃₄N₂O₅
MW	574.68
InChIKey	XYWFZNZTTHKFPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.41
logP	5.5356
PSA	74.03
MR	166.355
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.78425
PM7_Total_Energy_ev	-6723.73033
PM7_Electronic_Energy_ev	-61080.73669
PM7_Dipole_Debye	6.09195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	609.33
PM7_COSMO_Volue_cubic_ang	685.08
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.949136790138599
OPENEYE_Name	3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]naphtho[3,2-b]benzofuran-11-one
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCCN7CC8(C7)COC8)(C)C
Canonical_SMILES	O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)OCCN1CC2(C1)COC2
InChI	1/C36H34N2O5/c1-35(2)30-17-26(41-14-13-38-19-36(20-38)21-40-22-36)8-10-28(30)33(39)32-29-9-6-23(15-31(29)43-34(32)35)5-7-25-16-27(11-12-37-25)42-18-24-3-4-24/h6,8-12,15-17,24H,3-4,13-14,18-22H2,1-2H3
InChI_3D	1S/C36H34N2O5/c1-35(2)30-17-26(41-14-13-38-19-36(20-38)21-40-22-36)8-10-28(30)33(39)32-29-9-6-23(15-31(29)43-34(32)35)5-7-25-16-27(11-12-37-25)42-18-24-3-4-24/h6,8-12,15-17,24H,3-4,13-14,18-22H2,1-2H3
AuxInfo	1/0/N:32,33,23,24,1,3,2,6,4,5,7,11,35,36,8,9,10,34,25,26,27,28,12,29,13,19,20,15,14,17,18,16,22,21,30,31,37,38,39,41,43,42,40/E:(1,2)(3,4)(19,20)(21,22)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;s23;;;;;s23s24;s17s21;s25s26s27s28;s30;s30;s29;;s35;s11d13;s25s26s35;d22;s18s21;s27s28;s20s34;s19s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;/rC:2.9765,-8.6922,0;2.4726,-9.5559,0;4.4896,-7.8328,0;4.9927,-6.9625,0;5.0043,-1.7561,0;4.5079,-.8842,0;.9505,-12.1471,0;2.9838,-6.9588,0;.9635,-10.4122,0;2.9919,-1.7499,0;1.9557,-12.1546,0;3.4804,-7.8284,0;1.9687,-10.4197,0;4.4916,-6.0935,0;4.5,-2.6218,0;4.4961,-4.3562,0;3.4927,-2.621,0;3.4862,-6.094,0;3.4969,-.8786,0;.4595,-11.2759,0;3.4907,-4.3578,0;4.9975,-3.4909,0;-2.8418,-9.2116,0;-2.6612,-8.228,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-1.8976,-8.8766,0;2.9886,-3.4895,0;-1.4142,.0051,0;2.2234,-2.8457,0;1.6477,-4.6139,0;-1.0339,-10.3987,0;1,-.0036,0;2,-.0072,0;2.4699,-11.291,0;;5.9975,-3.4935,0;2.9784,-5.2186,0;-2.8284,.0102,0;-.5404,-11.2684,0;3,-.0108,0;4.7386,-8.2664,0;5.4927,-6.9627,0;5.5043,-1.7586,0;4.7605,-.4527,0;.6967,-12.5779,0;2.4838,-6.9569,0;.7161,-9.9776,0;2.4919,-1.749,0;2.2012,-12.5902,0;-3.3418,-9.2078,0;-2.7589,-9.7046,0;-2.4084,-7.7966,0;-3.1298,-8.0538,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;-1.5124,-8.5578,0;2.5453,-2.4631,0;1.9015,-3.2282,0;1.8408,-2.5237,0;1.3264,-4.2308,0;1.9689,-4.997,0;1.2645,-4.9352,0;-1.4688,-10.6454,0;-.5991,-10.1519,0;.9982,-.5036,0;1.0018,.4964,0;2.0018,.4928,0;1.9982,-.5072,0;
Duplicates	CHEMBL5197535_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p0.sdf