CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193574_p0 (2536082)

Formula C₂₈H₃₃FN₄O₃

MW 492.59

InChIKey KYKOIMZZEJVBFT-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.4066

PSA 86.46

MR 145.703

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.88268

PM7_Total_Energy_ev -5981.97205

PM7_Electronic_Energy_ev -52984.75785

PM7_Dipole_Debye 8.85414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 509.18

PM7_COSMO_Volue_cubic_ang 596.34

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.9896307155773703

OPENEYE_Name ~{tert}-butyl ~{N}-[1-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]-4-piperidyl]carbamate

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5CCC(CC5)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)NC1CCN(CC1)Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

InChI 1/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)

AuxInfo 1/1/N:24,25,26,3,4,1,2,17,18,19,20,21,22,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;;s10;;;s17;s18;s19;s18s19;;;;s11;s24s25s26;s12s14;s15s20;s21s22s27;s16s23;d15;d16;s16s28;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s32;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.5,10.2917,0;1,9.4257,0;-.5,8.5596,0;0,6.0208,0;-1,9.4257,0;-.809,7.6086,0;0,4.0104,0;.5,8.5596,0;.5,10.2917,0;0,7.0208,0;-1.9888,9.5747,0;2.1086,-1.169,0;-1.8209,7.334,0;-.8675,.4975,0;.8675,.4975,0;-2.6472,7.8973,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;0,3.0104,0;3.7356,-1.7629,0;.809,7.6086,0;-2.7219,8.8945,0;0,2.0104,0;1.1236,-1.3417,0;-2.2836,10.5303,0;2.4515,-.2296,0;2.7506,-1.9356,0;1,11.1577,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.75,10.7247,0;1.5,9.4257,0;-1.5709,6.901,0;-2.1874,6.9939,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.8298,7.4319,0;-3.1416,7.9719,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;.5,3.0104,0;-.5,3.0104,0;1.2845,7.4541,0;-3.1873,9.0772,0;.9521,-1.8113,0;

Duplicates CHEMBL5193574_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p0.sdf

Formula	C₂₈H₃₃FN₄O₃
MW	492.59
InChIKey	KYKOIMZZEJVBFT-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.4066
PSA	86.46
MR	145.703
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.88268
PM7_Total_Energy_ev	-5981.97205
PM7_Electronic_Energy_ev	-52984.75785
PM7_Dipole_Debye	8.85414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	509.18
PM7_COSMO_Volue_cubic_ang	596.34
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.9896307155773703
OPENEYE_Name	~{tert}-butyl ~{N}-[1-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]-4-piperidyl]carbamate
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5CCC(CC5)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)NC1CCN(CC1)Cc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-9-12-33(13-10-20)16-17-4-6-18(7-5-17)25-21-8-11-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-7,14-15,20,32H,8-13,16H2,1-3H3,(H,30,34)(H,31,35)
AuxInfo	1/1/N:24,25,26,3,4,1,2,17,18,19,20,21,22,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;;s10;;;s17;s18;s19;s18s19;;;;s11;s24s25s26;s12s14;s15s20;s21s22s27;s16s23;d15;d16;s16s28;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s32;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.5,10.2917,0;1,9.4257,0;-.5,8.5596,0;0,6.0208,0;-1,9.4257,0;-.809,7.6086,0;0,4.0104,0;.5,8.5596,0;.5,10.2917,0;0,7.0208,0;-1.9888,9.5747,0;2.1086,-1.169,0;-1.8209,7.334,0;-.8675,.4975,0;.8675,.4975,0;-2.6472,7.8973,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;0,3.0104,0;3.7356,-1.7629,0;.809,7.6086,0;-2.7219,8.8945,0;0,2.0104,0;1.1236,-1.3417,0;-2.2836,10.5303,0;2.4515,-.2296,0;2.7506,-1.9356,0;1,11.1577,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.75,10.7247,0;1.5,9.4257,0;-1.5709,6.901,0;-2.1874,6.9939,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.8298,7.4319,0;-3.1416,7.9719,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;.5,3.0104,0;-.5,3.0104,0;1.2845,7.4541,0;-3.1873,9.0772,0;.9521,-1.8113,0;
Duplicates	CHEMBL5193574_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193574_p0.sdf