CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193231_p7 (2535709)

Formula C₃₆H₃₇N₂O₅

MW 577.7

InChIKey IYYCEJNOEXGZEZ-SIUHQLIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 86

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 5.95

logP 6.1399

PSA 75.23

MR 169.691

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.46107

PM7_Total_Energy_ev -6759.59223

PM7_Electronic_Energy_ev -62324.5631

PM7_Dipole_Debye 46.77541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.319

PM7_LUMO_Energy_ev -4.393

PM7_COSMO_Area_square_ang 615.38

PM7_COSMO_Volue_cubic_ang 697.07

PM7_Electron_Affinity_ev 4.393

PM7_Ionization_Energy_ev 10.319

PM7_Energy_Gap_ev 5.926

PM7_Global_Hardness_ev 2.963

PM7_Global_Softness_ev 0.3374957813027337

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.74075

PM7_Electrophilicity_ev 9.13107256159298

OPENEYE_Name 3-[2-[4-(cyclobutylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-(2-morpholin-4-ium-4-ylethoxy)naphtho[3,2-b]benzofuran-11-one

SMILES C(#Cc1cc(ccn1)OCC2CCC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCC[NH+]7CCOCC7)(C)C

Canonical_SMILES O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CCC1)(C)C)OCC[NH+]1CCOCC1

InChI 1/C36H36N2O5/c1-36(2)31-22-27(41-19-16-38-14-17-40-18-15-38)9-11-29(31)34(39)33-30-10-7-24(20-32(30)43-35(33)36)6-8-26-21-28(12-13-37-26)42-23-25-4-3-5-25/h7,9-13,20-22,25H,3-5,14-19,23H2,1-2H3/p+1/fC36H37N2O5/h38H/q+1

InChI_3D 1S/C36H36N2O5/c1-36(2)31-22-27(41-19-16-38-14-17-40-18-15-38)9-11-29(31)34(39)33-30-10-7-24(20-32(30)43-35(33)36)6-8-26-21-28(12-13-37-26)42-23-25-4-3-5-25/h7,9-13,20-22,25H,3-5,14-19,23H2,1-2H3/p+1

AuxInfo 1/1/N:32,33,23,24,25,1,3,2,6,4,5,7,11,26,27,35,28,29,36,8,9,10,34,12,30,13,19,20,15,14,17,18,16,22,21,31,37,38,39,41,43,42,40/E:(1,2)(4,5)(14,15)(17,18)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;s23;s23;;;s26;s27;s24s25;s17s21;s31;s31;s30;;s35;s11d13;s26s27s35;d22;s18s21;s28s29;s20s34;s19s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:2.6025,2.4976,0;1.735,2.0001,0;3.4732,4.0042,0;4.3472,4.5008,0;9.5536,4.4734,0;10.4217,3.9705,0;-.8675,.4975,0;4.3359,2.4919,0;.8675,.4975,0;9.5447,2.461,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2124,3.9932,0;8.6841,3.9756,0;6.9497,3.9847,0;8.6773,2.9683,0;5.2044,2.9878,0;10.4197,2.9594,0;;6.9406,2.9794,0;7.8188,4.4796,0;-2.7476,-3.741,0;-1.8816,-3.241,0;-3.2476,-2.875,0;15.1814,5.0845,0;14.8752,3.3768,0;16.1709,4.9071,0;15.8646,3.1993,0;-2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;-.866,-1.5,0;13.0197,3.4493,0;12.1517,2.9527,0;0,2.0104,0;14.5386,4.3185,0;7.8237,5.4796,0;6.0759,2.4734,0;16.5175,3.9636,0;0,-1,0;11.2838,2.4561,0;3.0414,4.2564,0;4.3507,5.0008,0;9.5548,4.9734,0;10.8551,4.2198,0;-1.3001,.2469,0;4.334,1.9919,0;1.3001,.2469,0;9.5419,1.961,0;-1.3012,1.7514,0;-3.1806,-3.991,0;-2.4976,-4.174,0;-1.6316,-3.674,0;-1.4486,-2.991,0;-3.4976,-2.442,0;-3.6806,-3.125,0;14.7487,5.3349,0;15.3534,5.554,0;14.8733,2.8768,0;14.3824,3.2923,0;16.1713,5.4071,0;16.6632,4.9944,0;16.2959,2.9464,0;15.6913,2.7303,0;-2.6316,-1.942,0;8.8282,2.0198,0;8.0582,1.3817,0;8.7622,1.3158,0;7.0514,.8141,0;6.29,1.4624,0;6.3466,.7575,0;-.616,-1.933,0;-1.116,-1.067,0;12.7714,3.8833,0;13.268,3.0154,0;12.4001,2.5187,0;11.9034,3.3867,0;14.218,4.7021,0;

Duplicates CHEMBL5193231_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193231_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193231_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193231_p7.sdf

Formula	C₃₆H₃₇N₂O₅
MW	577.7
InChIKey	IYYCEJNOEXGZEZ-SIUHQLIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	86
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	5.95
logP	6.1399
PSA	75.23
MR	169.691
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.46107
PM7_Total_Energy_ev	-6759.59223
PM7_Electronic_Energy_ev	-62324.5631
PM7_Dipole_Debye	46.77541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.319
PM7_LUMO_Energy_ev	-4.393
PM7_COSMO_Area_square_ang	615.38
PM7_COSMO_Volue_cubic_ang	697.07
PM7_Electron_Affinity_ev	4.393
PM7_Ionization_Energy_ev	10.319
PM7_Energy_Gap_ev	5.926
PM7_Global_Hardness_ev	2.963
PM7_Global_Softness_ev	0.3374957813027337
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.74075
PM7_Electrophilicity_ev	9.13107256159298
OPENEYE_Name	3-[2-[4-(cyclobutylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-(2-morpholin-4-ium-4-ylethoxy)naphtho[3,2-b]benzofuran-11-one
SMILES	C(#Cc1cc(ccn1)OCC2CCC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCC[NH+]7CCOCC7)(C)C
Canonical_SMILES	O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CCC1)(C)C)OCC[NH+]1CCOCC1
InChI	1/C36H36N2O5/c1-36(2)31-22-27(41-19-16-38-14-17-40-18-15-38)9-11-29(31)34(39)33-30-10-7-24(20-32(30)43-35(33)36)6-8-26-21-28(12-13-37-26)42-23-25-4-3-5-25/h7,9-13,20-22,25H,3-5,14-19,23H2,1-2H3/p+1/fC36H37N2O5/h38H/q+1
InChI_3D	1S/C36H36N2O5/c1-36(2)31-22-27(41-19-16-38-14-17-40-18-15-38)9-11-29(31)34(39)33-30-10-7-24(20-32(30)43-35(33)36)6-8-26-21-28(12-13-37-26)42-23-25-4-3-5-25/h7,9-13,20-22,25H,3-5,14-19,23H2,1-2H3/p+1
AuxInfo	1/1/N:32,33,23,24,25,1,3,2,6,4,5,7,11,26,27,35,28,29,36,8,9,10,34,12,30,13,19,20,15,14,17,18,16,22,21,31,37,38,39,41,43,42,40/E:(1,2)(4,5)(14,15)(17,18)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;s23;s23;;;s26;s27;s24s25;s17s21;s31;s31;s30;;s35;s11d13;s26s27s35;d22;s18s21;s28s29;s20s34;s19s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:2.6025,2.4976,0;1.735,2.0001,0;3.4732,4.0042,0;4.3472,4.5008,0;9.5536,4.4734,0;10.4217,3.9705,0;-.8675,.4975,0;4.3359,2.4919,0;.8675,.4975,0;9.5447,2.461,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2124,3.9932,0;8.6841,3.9756,0;6.9497,3.9847,0;8.6773,2.9683,0;5.2044,2.9878,0;10.4197,2.9594,0;;6.9406,2.9794,0;7.8188,4.4796,0;-2.7476,-3.741,0;-1.8816,-3.241,0;-3.2476,-2.875,0;15.1814,5.0845,0;14.8752,3.3768,0;16.1709,4.9071,0;15.8646,3.1993,0;-2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;-.866,-1.5,0;13.0197,3.4493,0;12.1517,2.9527,0;0,2.0104,0;14.5386,4.3185,0;7.8237,5.4796,0;6.0759,2.4734,0;16.5175,3.9636,0;0,-1,0;11.2838,2.4561,0;3.0414,4.2564,0;4.3507,5.0008,0;9.5548,4.9734,0;10.8551,4.2198,0;-1.3001,.2469,0;4.334,1.9919,0;1.3001,.2469,0;9.5419,1.961,0;-1.3012,1.7514,0;-3.1806,-3.991,0;-2.4976,-4.174,0;-1.6316,-3.674,0;-1.4486,-2.991,0;-3.4976,-2.442,0;-3.6806,-3.125,0;14.7487,5.3349,0;15.3534,5.554,0;14.8733,2.8768,0;14.3824,3.2923,0;16.1713,5.4071,0;16.6632,4.9944,0;16.2959,2.9464,0;15.6913,2.7303,0;-2.6316,-1.942,0;8.8282,2.0198,0;8.0582,1.3817,0;8.7622,1.3158,0;7.0514,.8141,0;6.29,1.4624,0;6.3466,.7575,0;-.616,-1.933,0;-1.116,-1.067,0;12.7714,3.8833,0;13.268,3.0154,0;12.4001,2.5187,0;11.9034,3.3867,0;14.218,4.7021,0;
Duplicates	CHEMBL5193231_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193231_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193231_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193231_p7.sdf