CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197535_p7 (2540409)

Formula C₃₆H₃₅N₂O₅

MW 575.68

InChIKey XYWFZNZTTHKFPM-TTXYYZQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.41

logP 5.7498

PSA 75.23

MR 167.317

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.17894

PM7_Total_Energy_ev -6730.39831

PM7_Electronic_Energy_ev -61579.19827

PM7_Dipole_Debye 43.72782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.342

PM7_LUMO_Energy_ev -4.407

PM7_COSMO_Area_square_ang 611.57

PM7_COSMO_Volue_cubic_ang 688.76

PM7_Electron_Affinity_ev 4.407

PM7_Ionization_Energy_ev 10.342

PM7_Energy_Gap_ev 5.935

PM7_Global_Hardness_ev 2.9675

PM7_Global_Softness_ev 0.33698399326032014

PM7_Chemical_Potential_ev -7.3745

PM7_Electronigativity_ev 7.3745

PM7_Back_Donation_Energy_ev -0.741875

PM7_Electrophilicity_ev 9.163142417860152

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

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCC[NH+]7CC8(C7)COC8)(C)C

Canonical_SMILES O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)OCC[NH+]1CC2(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/p+1/fC36H35N2O5/h38H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:4.3985,10.4931,0;5.1088,11.197,0;2.7145,10.0547,0;2.0033,9.3442,0;.6447,4.3182,0;.8984,3.3476,0;7.2497,13.306,0;3.9428,8.8207,0;6.7881,11.6335,0;2.5869,3.7913,0;6.2807,13.5734,0;3.6882,9.7892,0;5.8191,11.9009,0;2.2625,8.3751,0;1.3558,5.0239,0;1.8084,6.6982,0;2.3286,4.7625,0;3.2338,8.1154,0;1.8736,3.0805,0;7.4985,12.3374,0;2.78,6.4396,0;1.1002,5.9921,0;10.153,9.4889,0;9.724,8.5856,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;9.1543,9.4098,0;3.0403,5.4708,0;-1.4142,.0051,0;4.0421,4.036,0;3.9467,5.8931,0;8.714,11.1035,0;.7097,.7046,0;1.4193,1.4091,0;5.5605,12.8722,0;;.1349,6.2535,0;3.4977,7.1384,0;-2.8284,.0102,0;8.4624,12.0713,0;2.129,2.1137,0;2.5863,10.5379,0;1.5204,9.4739,0;.1624,4.45,0;.5428,2.9961,0;7.6064,13.6564,0;4.4253,8.6895,0;6.9146,11.1498,0;3.0696,3.6611,0;6.1563,14.0577,0;10.635,9.3559,0;10.2005,9.9867,0;9.3682,8.2344,0;10.1316,8.2961,0;-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;8.6997,9.2016,0;3.6322,3.7497,0;4.4521,4.3222,0;4.3284,3.626,0;4.1579,5.4399,0;3.7356,6.3464,0;4.3999,6.1043,0;9.1979,11.2293,0;8.2301,10.9777,0;1.0619,.3497,0;.3574,1.0594,0;1.7716,1.0543,0;1.067,1.7639,0;.3523,-.3548,0;

Duplicates CHEMBL5197535_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p7.sdf

Formula	C₃₆H₃₅N₂O₅
MW	575.68
InChIKey	XYWFZNZTTHKFPM-TTXYYZQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.41
logP	5.7498
PSA	75.23
MR	167.317
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.17894
PM7_Total_Energy_ev	-6730.39831
PM7_Electronic_Energy_ev	-61579.19827
PM7_Dipole_Debye	43.72782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.342
PM7_LUMO_Energy_ev	-4.407
PM7_COSMO_Area_square_ang	611.57
PM7_COSMO_Volue_cubic_ang	688.76
PM7_Electron_Affinity_ev	4.407
PM7_Ionization_Energy_ev	10.342
PM7_Energy_Gap_ev	5.935
PM7_Global_Hardness_ev	2.9675
PM7_Global_Softness_ev	0.33698399326032014
PM7_Chemical_Potential_ev	-7.3745
PM7_Electronigativity_ev	7.3745
PM7_Back_Donation_Energy_ev	-0.741875
PM7_Electrophilicity_ev	9.163142417860152
OPENEYE_Name	3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-[2-(2-oxa-6-azoniaspiro[3.3]heptan-6-yl)ethoxy]naphtho[3,2-b]benzofuran-11-one
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCC[NH+]7CC8(C7)COC8)(C)C
Canonical_SMILES	O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)OCC[NH+]1CC2(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/p+1/fC36H35N2O5/h38H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:4.3985,10.4931,0;5.1088,11.197,0;2.7145,10.0547,0;2.0033,9.3442,0;.6447,4.3182,0;.8984,3.3476,0;7.2497,13.306,0;3.9428,8.8207,0;6.7881,11.6335,0;2.5869,3.7913,0;6.2807,13.5734,0;3.6882,9.7892,0;5.8191,11.9009,0;2.2625,8.3751,0;1.3558,5.0239,0;1.8084,6.6982,0;2.3286,4.7625,0;3.2338,8.1154,0;1.8736,3.0805,0;7.4985,12.3374,0;2.78,6.4396,0;1.1002,5.9921,0;10.153,9.4889,0;9.724,8.5856,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;9.1543,9.4098,0;3.0403,5.4708,0;-1.4142,.0051,0;4.0421,4.036,0;3.9467,5.8931,0;8.714,11.1035,0;.7097,.7046,0;1.4193,1.4091,0;5.5605,12.8722,0;;.1349,6.2535,0;3.4977,7.1384,0;-2.8284,.0102,0;8.4624,12.0713,0;2.129,2.1137,0;2.5863,10.5379,0;1.5204,9.4739,0;.1624,4.45,0;.5428,2.9961,0;7.6064,13.6564,0;4.4253,8.6895,0;6.9146,11.1498,0;3.0696,3.6611,0;6.1563,14.0577,0;10.635,9.3559,0;10.2005,9.9867,0;9.3682,8.2344,0;10.1316,8.2961,0;-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;8.6997,9.2016,0;3.6322,3.7497,0;4.4521,4.3222,0;4.3284,3.626,0;4.1579,5.4399,0;3.7356,6.3464,0;4.3999,6.1043,0;9.1979,11.2293,0;8.2301,10.9777,0;1.0619,.3497,0;.3574,1.0594,0;1.7716,1.0543,0;1.067,1.7639,0;.3523,-.3548,0;
Duplicates	CHEMBL5197535_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197535_p7.sdf