CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197091_p0 (2539943)

Formula C₂₈H₃₃FN₄O₃

MW 492.59

InChIKey SYVJASGBTMIIPW-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 -129.22283

PM7_Total_Energy_ev -5981.96559

PM7_Electronic_Energy_ev -53930.14566

PM7_Dipole_Debye 9.02783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 505.96

PM7_COSMO_Volue_cubic_ang 598.64

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.9947042757642204

OPENEYE_Name ~{tert}-butyl ~{N}-[1-[[3-(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(cc(c1)CN2CCC(CC2)NC(=O)OC(C)(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES O=C(OC(C)(C)C)NC1CCN(CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

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

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

AuxInfo 1/1/N:24,25,26,1,3,2,17,18,19,20,21,22,4,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(8,9)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;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;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;-4.8137,7.2315,0;-3.3125,8.0953,0;-3.315,6.3633,0;-.8675,5.5233,0;-4.315,6.3647,0;-2.6469,5.6191,0;0,4.0104,0;-2.8137,7.2286,0;-4.3125,8.0968,0;-1.7328,6.0246,0;-4.9396,5.5838,0;2.1086,-1.169,0;-2.9166,4.6059,0;-.8675,.4975,0;.8675,.4975,0;-3.8182,4.1733,0;-.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;-1.8359,7.0192,0;-4.7185,4.6085,0;0,2.0104,0;1.1236,-1.3417,0;-5.9142,5.8077,0;2.4515,-.2296,0;2.7506,-1.9356,0;-4.8112,8.9635,0;1.3001,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5.3137,7.2322,0;-3.0618,8.528,0;-2.4166,4.6052,0;-2.806,4.1183,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.507,3.782,0;-4.1305,3.7829,0;-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;-1.4638,7.3533,0;-5.1099,4.2974,0;.9521,-1.8113,0;

Duplicates CHEMBL5197091_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p0.sdf

Formula	C₂₈H₃₃FN₄O₃
MW	492.59
InChIKey	SYVJASGBTMIIPW-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	-129.22283
PM7_Total_Energy_ev	-5981.96559
PM7_Electronic_Energy_ev	-53930.14566
PM7_Dipole_Debye	9.02783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	505.96
PM7_COSMO_Volue_cubic_ang	598.64
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.9947042757642204
OPENEYE_Name	~{tert}-butyl ~{N}-[1-[[3-(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(cc(c1)CN2CCC(CC2)NC(=O)OC(C)(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	O=C(OC(C)(C)C)NC1CCN(CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-8-11-33(12-9-20)16-17-5-4-6-18(13-17)25-21-7-10-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-6,13-15,20,32H,7-12,16H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C28H33FN4O3/c1-28(2,3)36-27(35)31-20-8-11-33(12-9-20)16-17-5-4-6-18(13-17)25-21-7-10-30-26(34)22-14-19(29)15-23(32-25)24(21)22/h4-6,13-15,20,32H,7-12,16H2,1-3H3,(H,30,34)(H,31,35)
AuxInfo	1/1/N:24,25,26,1,3,2,17,18,19,20,21,22,4,5,6,27,11,8,13,23,10,9,12,7,14,15,16,28,36,30,32,29,31,33,34,35/E:(1,2,3)(8,9)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;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;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;-4.8137,7.2315,0;-3.3125,8.0953,0;-3.315,6.3633,0;-.8675,5.5233,0;-4.315,6.3647,0;-2.6469,5.6191,0;0,4.0104,0;-2.8137,7.2286,0;-4.3125,8.0968,0;-1.7328,6.0246,0;-4.9396,5.5838,0;2.1086,-1.169,0;-2.9166,4.6059,0;-.8675,.4975,0;.8675,.4975,0;-3.8182,4.1733,0;-.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;-1.8359,7.0192,0;-4.7185,4.6085,0;0,2.0104,0;1.1236,-1.3417,0;-5.9142,5.8077,0;2.4515,-.2296,0;2.7506,-1.9356,0;-4.8112,8.9635,0;1.3001,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5.3137,7.2322,0;-3.0618,8.528,0;-2.4166,4.6052,0;-2.806,4.1183,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.507,3.782,0;-4.1305,3.7829,0;-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;-1.4638,7.3533,0;-5.1099,4.2974,0;.9521,-1.8113,0;
Duplicates	CHEMBL5197091_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197091_p0.sdf