CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191271_p7 (2533567)

Formula C₂₉H₂₉F₂N₆O₂

MW 531.59

InChIKey BQUWJJNPNJGKEP-YBLHAGHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 5.2606

PSA 100.01

MR 155.382

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.48036

PM7_Total_Energy_ev -6583.05043

PM7_Electronic_Energy_ev -65844.7509

PM7_Dipole_Debye 26.25553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev -3.543

PM7_COSMO_Area_square_ang 473.82

PM7_COSMO_Volue_cubic_ang 620.66

PM7_Electron_Affinity_ev 3.543

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 6.797

PM7_Global_Hardness_ev 3.3985

PM7_Global_Softness_ev 0.29424746211563924

PM7_Chemical_Potential_ev -6.9415

PM7_Electronigativity_ev 6.9415

PM7_Back_Donation_Energy_ev -0.849625

PM7_Electrophilicity_ev 7.08907198028542

OPENEYE_Name 4-[4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-8-fluoro-5-isopropoxy-2-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-naphthalen-2-ol

SMILES C#Cc1c2c(ccc1F)cc(cc2c3c(c4c(c(nc(n4)NC)N5CC6CCC(C5)[NH2+]6)c(n3)OC(C)C)F)O

Canonical_SMILES CNc1nc(N2C[C@@H]3CC[C@H](C2)[NH2+]3)c2c(n1)c(F)c(nc2OC(C)C)c1cc(O)cc2c1c(C#C)c(cc2)F

InChI 1/C29H28F2N6O2/c1-5-19-21(30)9-6-15-10-18(38)11-20(22(15)19)25-24(31)26-23(28(34-25)39-14(2)3)27(36-29(32-4)35-26)37-12-16-7-8-17(13-37)33-16/h1,6,9-11,14,16-17,33,38H,7-8,12-13H2,2-4H3,(H,32,35,36)/p+1/fC29H29F2N6O2/h32-33H/q+1

InChI_3D 1S/C29H28F2N6O2/c1-5-19-21(30)9-6-15-10-18(38)11-20(22(15)19)25-24(31)26-23(28(34-25)39-14(2)3)27(36-29(32-4)35-26)37-12-16-7-8-17(13-37)33-16/h1,6,9-11,14,16-17,33,38H,7-8,12-13H2,2-4H3,(H,32,35,36)/p+1/t16-,17+

AuxInfo 1/1/N:1,26,27,28,2,3,20,21,4,5,6,22,23,29,8,24,25,13,7,11,14,9,10,15,16,12,17,18,19,38,39,35,33,31,30,32,34,36,37/E:(2,3)(7,8)(12,13)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;s20;;;s20s22;s21s23;;;;s26s27;s12d19;s16d18;d17s19;s24s25;s17s22s23;s19s28;s13;s18s29;s14;s15;s1;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s33;s35;s36;s33;/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;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;.4962,-2.1409,0;.8621,-3.507,0;-4.9945,1.8684,0;-.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;-4.9916,.8684,0;4.1269,.3825,0;-.8698,-2.5068,0;-.2166,3.884,0;-.875,1.5045,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;.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;-4.4945,1.8699,0;-5.4945,1.867,0;-4.9959,2.3684,0;-.2539,-3.4399,0;-2.8685,-3.7768,0;-5.4239,.6172,0;4.5594,.6332,0;-2.2053,-3.7974,0;

Duplicates CHEMBL5191271_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191271_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191271_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191271_p7.sdf

Formula	C₂₉H₂₉F₂N₆O₂
MW	531.59
InChIKey	BQUWJJNPNJGKEP-YBLHAGHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	5.2606
PSA	100.01
MR	155.382
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.48036
PM7_Total_Energy_ev	-6583.05043
PM7_Electronic_Energy_ev	-65844.7509
PM7_Dipole_Debye	26.25553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	-3.543
PM7_COSMO_Area_square_ang	473.82
PM7_COSMO_Volue_cubic_ang	620.66
PM7_Electron_Affinity_ev	3.543
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	6.797
PM7_Global_Hardness_ev	3.3985
PM7_Global_Softness_ev	0.29424746211563924
PM7_Chemical_Potential_ev	-6.9415
PM7_Electronigativity_ev	6.9415
PM7_Back_Donation_Energy_ev	-0.849625
PM7_Electrophilicity_ev	7.08907198028542
OPENEYE_Name	4-[4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-8-fluoro-5-isopropoxy-2-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-naphthalen-2-ol
SMILES	C#Cc1c2c(ccc1F)cc(cc2c3c(c4c(c(nc(n4)NC)N5CC6CCC(C5)[NH2+]6)c(n3)OC(C)C)F)O
Canonical_SMILES	CNc1nc(N2C[C@@H]3CC[C@H](C2)[NH2+]3)c2c(n1)c(F)c(nc2OC(C)C)c1cc(O)cc2c1c(C#C)c(cc2)F
InChI	1/C29H28F2N6O2/c1-5-19-21(30)9-6-15-10-18(38)11-20(22(15)19)25-24(31)26-23(28(34-25)39-14(2)3)27(36-29(32-4)35-26)37-12-16-7-8-17(13-37)33-16/h1,6,9-11,14,16-17,33,38H,7-8,12-13H2,2-4H3,(H,32,35,36)/p+1/fC29H29F2N6O2/h32-33H/q+1
InChI_3D	1S/C29H28F2N6O2/c1-5-19-21(30)9-6-15-10-18(38)11-20(22(15)19)25-24(31)26-23(28(34-25)39-14(2)3)27(36-29(32-4)35-26)37-12-16-7-8-17(13-37)33-16/h1,6,9-11,14,16-17,33,38H,7-8,12-13H2,2-4H3,(H,32,35,36)/p+1/t16-,17+
AuxInfo	1/1/N:1,26,27,28,2,3,20,21,4,5,6,22,23,29,8,24,25,13,7,11,14,9,10,15,16,12,17,18,19,38,39,35,33,31,30,32,34,36,37/E:(2,3)(7,8)(12,13)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;s20;;;s20s22;s21s23;;;;s26s27;s12d19;s16d18;d17s19;s24s25;s17s22s23;s19s28;s13;s18s29;s14;s15;s1;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s33;s35;s36;s33;/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;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;.4962,-2.1409,0;.8621,-3.507,0;-4.9945,1.8684,0;-.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;-4.9916,.8684,0;4.1269,.3825,0;-.8698,-2.5068,0;-.2166,3.884,0;-.875,1.5045,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;.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;-4.4945,1.8699,0;-5.4945,1.867,0;-4.9959,2.3684,0;-.2539,-3.4399,0;-2.8685,-3.7768,0;-5.4239,.6172,0;4.5594,.6332,0;-2.2053,-3.7974,0;
Duplicates	CHEMBL5191271_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191271_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191271_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191271_p7.sdf