CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195829_p7 (2538566)

Formula C₃₆H₃₉F₃N₆O₃

MW 660.74

InChIKey LGDVMLIPSHFEFG-FDQZXJAYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 8

Number_Bonds 94

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.87

logP 6.2564

PSA 101.65

MR 189.89

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.49055

PM7_Total_Energy_ev -8329.83181

PM7_Electronic_Energy_ev -92639.79723

PM7_Dipole_Debye 23.0268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.131

PM7_LUMO_Energy_ev -5.991

PM7_COSMO_Area_square_ang 583.72

PM7_COSMO_Volue_cubic_ang 768.72

PM7_Electron_Affinity_ev 5.991

PM7_Ionization_Energy_ev 12.131

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -9.061

PM7_Electronigativity_ev 9.061

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 13.371615798045603

OPENEYE_Name 4-[4-[(8~{S})-8-aza-5-azoniaspiro[3.5]nonan-8-yl]-5-ethoxy-8-fluoro-2-[[(2~{R},4~{R},8~{S})-2-fluoro-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-naphthalen-2-ol

SMILES C#Cc1c2c(ccc1F)cc(cc2c3c(c4c(c(nc(n4)OCC56CCC[NH+]5CC(C6)F)N7CC[NH2+]C8(C7)CCC8)c(n3)OCC)F)O

Canonical_SMILES CCOc1nc(c(c2c1c(nc(n2)OC[C@]12CCC[N@@H+]2C[C@@H](C1)F)N1CC[NH2+]C2(C1)CCC2)F)c1cc(O)cc2c1c(C#C)c(cc2)F

InChI 1/C36H37F3N6O3/c1-3-24-26(38)8-7-21-15-23(46)16-25(27(21)24)30-29(39)31-28(33(41-30)47-4-2)32(44-14-12-40-35(19-44)9-5-10-35)43-34(42-31)48-20-36-11-6-13-45(36)18-22(37)17-36/h1,7-8,15-16,22,40,46H,4-6,9-14,17-20H2,2H3/p+2/fC36H39F3N6O3/h40,45H/q+2

InChI_3D 1S/C36H37F3N6O3/c1-3-24-26(38)8-7-21-15-23(46)16-25(27(21)24)30-29(39)31-28(33(41-30)47-4-2)32(44-14-12-40-35(19-44)9-5-10-35)43-34(42-31)48-20-36-11-6-13-45(36)18-22(37)17-36/h1,7-8,15-16,22,40,46H,4-6,9-14,17-20H2,2H3/p+2/t22-,36+/m1/s1

AuxInfo 1/1/N:1,34,2,36,20,21,3,4,22,23,24,27,26,28,5,6,25,29,30,35,8,31,13,7,11,14,9,10,15,16,12,17,18,19,32,33,48,46,47,40,38,37,39,41,42,43,44,45/E:(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;;s20;s20;s21;;s21;;s27;;;s25s29;s22s23s30;s24s25;;s33;s34;s12d19;s16d18;d17s19;s27s32;s17s28s30;s26s29s33;s13;s18s36;s19s35;s14;s15;s31;s1;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s34;s34;s35;s35;s36;s36;s40;s43;s40;s42;/rC:-1.0799,1.3717,0;-.2153,1.8743,0;2.3895,3.3852,0;1.5199,3.8887,0;3.2569,1.8815,0;2.3892,.3779,0;.6492,2.3768,0;2.391,2.3851,0;1.5209,1.8809,0;-1.7364,-1.0079,0;1.5153,.8754,0;-1.7377,-.0022,0;3.26,.881,0;.6497,3.3845,0;-.8723,.5045,0;;-2.6056,-1.5057,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-4.7146,-5.4637,0;-5.8899,3.7416,0;-4.4518,-4.4932,0;-3.7441,-5.7267,0;-5.2997,2.9335,0;-3.3966,2.9391,0;-5.3038,4.5525,0;-1.7415,-4.7629,0;-1.7367,-3.7553,0;-3.4016,4.5578,0;-3.4784,-3.7561,0;-2.8109,3.7502,0;-3.4811,-4.756,0;-4.3489,3.2453,0;.8621,-3.507,0;-4.3439,1.4953,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.6138,-5.2633,0;-2.6062,-3.2557,0;-4.352,4.2457,0;4.1269,.3825,0;-.8698,-2.5068,0;-4.341,.4953,0;-.2166,3.884,0;-.875,1.5045,0;-2.0658,3.0833,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-4.8454,-5.9463,0;-5.1972,-5.333,0;-6.2623,4.0752,0;-6.2607,3.4061,0;-4.9344,-4.3625,0;-4.3211,-4.0106,0;-3.2615,-5.8575,0;-3.8749,-6.2093,0;-5.732,2.6824,0;-5.0951,2.4773,0;-3.5985,2.4817,0;-2.9628,2.6904,0;-5.1015,5.0097,0;-5.7374,4.8014,0;-1.2487,-4.6781,0;-1.5721,-5.2333,0;-1.5656,-3.2855,0;-1.2445,-3.8433,0;-2.9693,4.8092,0;-3.6064,5.014,0;-3.9711,-3.8416,0;-3.6481,-3.2858,0;-2.4404,4.0859,0;1.1122,-3.074,0;.6121,-3.94,0;1.2951,-3.7571,0;-4.8439,1.4938,0;-3.8439,1.4967,0;-.2539,-3.4399,0;.2462,-2.5739,0;-2.2938,-5.6475,0;4.5594,.6332,0;-2.9369,-5.6448,0;-4.7557,3.9507,0;

Duplicates CHEMBL5195829_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195829_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195829_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195829_p7.sdf

Formula	C₃₆H₃₉F₃N₆O₃
MW	660.74
InChIKey	LGDVMLIPSHFEFG-FDQZXJAYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	8
Number_Bonds	94
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.87
logP	6.2564
PSA	101.65
MR	189.89
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.49055
PM7_Total_Energy_ev	-8329.83181
PM7_Electronic_Energy_ev	-92639.79723
PM7_Dipole_Debye	23.0268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.131
PM7_LUMO_Energy_ev	-5.991
PM7_COSMO_Area_square_ang	583.72
PM7_COSMO_Volue_cubic_ang	768.72
PM7_Electron_Affinity_ev	5.991
PM7_Ionization_Energy_ev	12.131
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-9.061
PM7_Electronigativity_ev	9.061
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	13.371615798045603
OPENEYE_Name	4-[4-[(8~{S})-8-aza-5-azoniaspiro[3.5]nonan-8-yl]-5-ethoxy-8-fluoro-2-[[(2~{R},4~{R},8~{S})-2-fluoro-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-naphthalen-2-ol
SMILES	C#Cc1c2c(ccc1F)cc(cc2c3c(c4c(c(nc(n4)OCC56CCC[NH+]5CC(C6)F)N7CC[NH2+]C8(C7)CCC8)c(n3)OCC)F)O
Canonical_SMILES	CCOc1nc(c(c2c1c(nc(n2)OC[C@]12CCC[N@@H+]2C[C@@H](C1)F)N1CC[NH2+]C2(C1)CCC2)F)c1cc(O)cc2c1c(C#C)c(cc2)F
InChI	1/C36H37F3N6O3/c1-3-24-26(38)8-7-21-15-23(46)16-25(27(21)24)30-29(39)31-28(33(41-30)47-4-2)32(44-14-12-40-35(19-44)9-5-10-35)43-34(42-31)48-20-36-11-6-13-45(36)18-22(37)17-36/h1,7-8,15-16,22,40,46H,4-6,9-14,17-20H2,2H3/p+2/fC36H39F3N6O3/h40,45H/q+2
InChI_3D	1S/C36H37F3N6O3/c1-3-24-26(38)8-7-21-15-23(46)16-25(27(21)24)30-29(39)31-28(33(41-30)47-4-2)32(44-14-12-40-35(19-44)9-5-10-35)43-34(42-31)48-20-36-11-6-13-45(36)18-22(37)17-36/h1,7-8,15-16,22,40,46H,4-6,9-14,17-20H2,2H3/p+2/t22-,36+/m1/s1
AuxInfo	1/1/N:1,34,2,36,20,21,3,4,22,23,24,27,26,28,5,6,25,29,30,35,8,31,13,7,11,14,9,10,15,16,12,17,18,19,32,33,48,46,47,40,38,37,39,41,42,43,44,45/E:(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;;s20;s20;s21;;s21;;s27;;;s25s29;s22s23s30;s24s25;;s33;s34;s12d19;s16d18;d17s19;s27s32;s17s28s30;s26s29s33;s13;s18s36;s19s35;s14;s15;s31;s1;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s34;s34;s35;s35;s36;s36;s40;s43;s40;s42;/rC:-1.0799,1.3717,0;-.2153,1.8743,0;2.3895,3.3852,0;1.5199,3.8887,0;3.2569,1.8815,0;2.3892,.3779,0;.6492,2.3768,0;2.391,2.3851,0;1.5209,1.8809,0;-1.7364,-1.0079,0;1.5153,.8754,0;-1.7377,-.0022,0;3.26,.881,0;.6497,3.3845,0;-.8723,.5045,0;;-2.6056,-1.5057,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-4.7146,-5.4637,0;-5.8899,3.7416,0;-4.4518,-4.4932,0;-3.7441,-5.7267,0;-5.2997,2.9335,0;-3.3966,2.9391,0;-5.3038,4.5525,0;-1.7415,-4.7629,0;-1.7367,-3.7553,0;-3.4016,4.5578,0;-3.4784,-3.7561,0;-2.8109,3.7502,0;-3.4811,-4.756,0;-4.3489,3.2453,0;.8621,-3.507,0;-4.3439,1.4953,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.6138,-5.2633,0;-2.6062,-3.2557,0;-4.352,4.2457,0;4.1269,.3825,0;-.8698,-2.5068,0;-4.341,.4953,0;-.2166,3.884,0;-.875,1.5045,0;-2.0658,3.0833,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-4.8454,-5.9463,0;-5.1972,-5.333,0;-6.2623,4.0752,0;-6.2607,3.4061,0;-4.9344,-4.3625,0;-4.3211,-4.0106,0;-3.2615,-5.8575,0;-3.8749,-6.2093,0;-5.732,2.6824,0;-5.0951,2.4773,0;-3.5985,2.4817,0;-2.9628,2.6904,0;-5.1015,5.0097,0;-5.7374,4.8014,0;-1.2487,-4.6781,0;-1.5721,-5.2333,0;-1.5656,-3.2855,0;-1.2445,-3.8433,0;-2.9693,4.8092,0;-3.6064,5.014,0;-3.9711,-3.8416,0;-3.6481,-3.2858,0;-2.4404,4.0859,0;1.1122,-3.074,0;.6121,-3.94,0;1.2951,-3.7571,0;-4.8439,1.4938,0;-3.8439,1.4967,0;-.2539,-3.4399,0;.2462,-2.5739,0;-2.2938,-5.6475,0;4.5594,.6332,0;-2.9369,-5.6448,0;-4.7557,3.9507,0;
Duplicates	CHEMBL5195829_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195829_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195829_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195829_p7.sdf