CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187887_p7 (2529827)

Formula C₃₆H₃₉F₃N₆O₃

MW 660.74

InChIKey LFNJNQOCRFTYTE-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 2

Chiral_Centers 4

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 2

XLogP3 0

XLogP 5.06

logP 6.2532

PSA 101.65

MR 189.852

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.90503

PM7_Total_Energy_ev -8330.733

PM7_Electronic_Energy_ev -93284.09815

PM7_Dipole_Debye 25.73794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.125

PM7_LUMO_Energy_ev -5.936

PM7_COSMO_Area_square_ang 568.33

PM7_COSMO_Volue_cubic_ang 763.84

PM7_Electron_Affinity_ev 5.936

PM7_Ionization_Energy_ev 12.125

PM7_Energy_Gap_ev 6.189

PM7_Global_Hardness_ev 3.0945

PM7_Global_Softness_ev 0.3231539828728389

PM7_Chemical_Potential_ev -9.0305

PM7_Electronigativity_ev 9.0305

PM7_Back_Donation_Energy_ev -0.773625

PM7_Electrophilicity_ev 13.176592381644854

OPENEYE_Name 4-[4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-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]-5-isopropoxy-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)N7CC8CCC(C7)[NH2+]8)c(n3)OC(C)C)F)O

Canonical_SMILES C#Cc1c(F)ccc2c1c(cc(c2)O)c1nc(OC(C)C)c2c(c1F)nc(nc2N1C[C@@H]2CC[C@H](C1)[NH2+]2)OC[C@]12CCC[N@@H+]2C[C@@H](C1)F

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

InChI_3D 1S/C36H37F3N6O3/c1-4-25-27(38)9-6-20-12-24(46)13-26(28(20)25)31-30(39)32-29(34(41-31)48-19(2)3)33(44-16-22-7-8-23(17-44)40-22)43-35(42-32)47-18-36-10-5-11-45(36)15-21(37)14-36/h1,6,9,12-13,19,21-23,40,46H,5,7-8,10-11,14-18H2,2-3H3/p+2/t21-,22-,23+,36+/m1/s1

AuxInfo 1/1/N:1,33,34,2,20,3,21,22,4,23,25,5,6,24,28,26,27,35,36,8,31,29,30,13,7,11,14,9,10,15,16,12,17,18,19,32,48,46,47,40,38,37,39,41,42,43,45,44/E:(2,3)(7,8)(16,17)(22,23)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;;s21;s20;;s20;;;;s21s26;s22s27;s24s28;s23s24;;;s32;s33s34;s12d19;s16d18;d17s19;s29s30;s17s26s27;s25s28s32;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;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;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;-7.9251,.1929,0;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-6.9296,.0915,0;-5.9733,-1.554,0;-8.329,-.7226,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-7.373,-2.3671,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;-6.3776,-2.469,0;-6.7186,-.8866,0;.4962,-2.1409,0;.8621,-3.507,0;-5.2055,-.0072,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.5485,-4.1609,0;-2.6062,-3.2557,0;-7.5836,-1.3891,0;4.1269,.3825,0;-.8698,-2.5068,0;-4.341,.4953,0;-.2166,3.884,0;-.875,1.5045,0;-5.4257,-2.7754,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-8.4012,.3458,0;-7.8228,.6823,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-6.9312,.5915,0;-6.4325,.1453,0;-5.6806,-1.1487,0;-5.5396,-1.8028,0;-8.6215,-1.1281,0;-8.7629,-.474,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-7.3717,-2.8671,0;-7.8701,-2.4207,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;-6.4803,-2.9584,0;.0633,-1.8909,0;.9292,-2.391,0;.7463,-1.708,0;1.1122,-3.074,0;1.2951,-3.7571,0;.6121,-3.94,0;-5.4568,.4251,0;-4.9543,-.4395,0;-.2539,-3.4399,0;-2.8685,-3.7768,0;4.5594,.6332,0;-2.2053,-3.7974,0;-7.5328,-.8917,0;

Duplicates CHEMBL5187887_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187887_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187887_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187887_p7.sdf

Formula	C₃₆H₃₉F₃N₆O₃
MW	660.74
InChIKey	LFNJNQOCRFTYTE-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	2
Chiral_Centers	4
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	2
XLogP3	0
XLogP	5.06
logP	6.2532
PSA	101.65
MR	189.852
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.90503
PM7_Total_Energy_ev	-8330.733
PM7_Electronic_Energy_ev	-93284.09815
PM7_Dipole_Debye	25.73794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.125
PM7_LUMO_Energy_ev	-5.936
PM7_COSMO_Area_square_ang	568.33
PM7_COSMO_Volue_cubic_ang	763.84
PM7_Electron_Affinity_ev	5.936
PM7_Ionization_Energy_ev	12.125
PM7_Energy_Gap_ev	6.189
PM7_Global_Hardness_ev	3.0945
PM7_Global_Softness_ev	0.3231539828728389
PM7_Chemical_Potential_ev	-9.0305
PM7_Electronigativity_ev	9.0305
PM7_Back_Donation_Energy_ev	-0.773625
PM7_Electrophilicity_ev	13.176592381644854
OPENEYE_Name	4-[4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-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]-5-isopropoxy-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)N7CC8CCC(C7)[NH2+]8)c(n3)OC(C)C)F)O
Canonical_SMILES	C#Cc1c(F)ccc2c1c(cc(c2)O)c1nc(OC(C)C)c2c(c1F)nc(nc2N1C[C@@H]2CC[C@H](C1)[NH2+]2)OC[C@]12CCC[N@@H+]2C[C@@H](C1)F
InChI	1/C36H37F3N6O3/c1-4-25-27(38)9-6-20-12-24(46)13-26(28(20)25)31-30(39)32-29(34(41-31)48-19(2)3)33(44-16-22-7-8-23(17-44)40-22)43-35(42-32)47-18-36-10-5-11-45(36)15-21(37)14-36/h1,6,9,12-13,19,21-23,40,46H,5,7-8,10-11,14-18H2,2-3H3/p+2/fC36H39F3N6O3/h40,45H/q+2
InChI_3D	1S/C36H37F3N6O3/c1-4-25-27(38)9-6-20-12-24(46)13-26(28(20)25)31-30(39)32-29(34(41-31)48-19(2)3)33(44-16-22-7-8-23(17-44)40-22)43-35(42-32)47-18-36-10-5-11-45(36)15-21(37)14-36/h1,6,9,12-13,19,21-23,40,46H,5,7-8,10-11,14-18H2,2-3H3/p+2/t21-,22-,23+,36+/m1/s1
AuxInfo	1/1/N:1,33,34,2,20,3,21,22,4,23,25,5,6,24,28,26,27,35,36,8,31,29,30,13,7,11,14,9,10,15,16,12,17,18,19,32,48,46,47,40,38,37,39,41,42,43,45,44/E:(2,3)(7,8)(16,17)(22,23)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;;s21;s20;;s20;;;;s21s26;s22s27;s24s28;s23s24;;;s32;s33s34;s12d19;s16d18;d17s19;s29s30;s17s26s27;s25s28s32;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;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;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;-7.9251,.1929,0;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-6.9296,.0915,0;-5.9733,-1.554,0;-8.329,-.7226,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-7.373,-2.3671,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;-6.3776,-2.469,0;-6.7186,-.8866,0;.4962,-2.1409,0;.8621,-3.507,0;-5.2055,-.0072,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.5485,-4.1609,0;-2.6062,-3.2557,0;-7.5836,-1.3891,0;4.1269,.3825,0;-.8698,-2.5068,0;-4.341,.4953,0;-.2166,3.884,0;-.875,1.5045,0;-5.4257,-2.7754,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-8.4012,.3458,0;-7.8228,.6823,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-6.9312,.5915,0;-6.4325,.1453,0;-5.6806,-1.1487,0;-5.5396,-1.8028,0;-8.6215,-1.1281,0;-8.7629,-.474,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-7.3717,-2.8671,0;-7.8701,-2.4207,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;-6.4803,-2.9584,0;.0633,-1.8909,0;.9292,-2.391,0;.7463,-1.708,0;1.1122,-3.074,0;1.2951,-3.7571,0;.6121,-3.94,0;-5.4568,.4251,0;-4.9543,-.4395,0;-.2539,-3.4399,0;-2.8685,-3.7768,0;4.5594,.6332,0;-2.2053,-3.7974,0;-7.5328,-.8917,0;
Duplicates	CHEMBL5187887_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187887_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187887_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187887_p7.sdf