CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185398 (2527181)

Formula C₂₈H₃₀F₃N₇O

MW 537.59

InChIKey QJJIBGHIKCZGQE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.94

logP 5.6022

PSA 71.34

MR 150.86

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.00046

PM7_Total_Energy_ev -6837.37042

PM7_Electronic_Energy_ev -63588.66775

PM7_Dipole_Debye 5.79623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 507.17

PM7_COSMO_Volue_cubic_ang 619.91

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 2.8029952002194185

OPENEYE_Name (2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(2-methylpyrazol-3-yl)-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine

SMILES c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)c6ccnn6C

Canonical_SMILES Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)c1ccnn1C

InChI 1/C28H30F3N7O/c1-16(19-5-4-6-20(26(19)29)27(30)31)33-28-21-13-23-24(14-22(21)34-17(2)35-28)39-12-8-18-15-37(10-11-38(18)23)25-7-9-32-36(25)3/h4-7,9,13-14,16,18,27H,8,10-12,15H2,1-3H3,(H,33,34,35)/f/h33H

InChI_3D 1S/C28H30F3N7O/c1-16(19-5-4-6-20(26(19)29)27(30)31)33-28-21-13-23-24(14-22(21)34-17(2)35-28)39-12-8-18-15-37(10-11-38(18)23)25-7-9-32-36(25)3/h4-7,9,13-14,16,18,27H,8,10-12,15H2,1-3H3,(H,33,34,35)/t16-,18+/m1/s1

AuxInfo 1/1/N:25,24,26,1,2,3,4,18,7,20,19,22,5,6,21,27,17,23,9,10,8,11,12,13,16,14,28,15,37,38,39,29,35,30,31,32,34,33,36/E:(30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d5;s2;d3;d6s8;s5;s6d12;d9s10;s8;d4;;;;s19;;s18;s18s21;s17;;;s9s25;s10;d7;s11d17;d15s17;s16s26s29;s12s19s23;s16s20s21;s15s27;s13s22;s14;s28;s28;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s35;/rC:-.8992,-9.3459,0;-.2403,-8.5936,0;-1.8812,-9.1572,0;;2.5627,-4.0696,0;4.5245,-4.4585,0;-.3065,.9518,0;2.8847,-5.0163,0;-.5669,-7.6429,0;-2.2078,-8.2065,0;3.8656,-5.2108,0;3.2215,-3.3173,0;4.2024,-3.5118,0;-1.5523,-7.4446,0;2.2259,-5.7686,0;1.0015,0,0;3.5289,-6.9097,0;4.1379,-1.2657,0;1.7673,-2.5325,0;1.1805,-1.7228,0;2.583,-.7064,0;4.9373,-1.8665,0;3.1698,-1.5161,0;3.8509,-7.8565,0;-.1662,-5.6676,0;2.2648,1.2595,0;.5861,-6.3264,0;-3.1898,-8.0179,0;.5008,1.5426,0;4.1877,-6.1575,0;2.5479,-6.7153,0;1.3133,.9518,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.245,-5.5741,0;4.966,-2.8661,0;-1.8771,-6.4988,0;-3.0012,-7.0358,0;-3.3785,-8.9999,0;-.7367,-9.8188,0;.2503,-8.6901,0;-2.209,-9.5348,0;-.2944,-.4041,0;2.0722,-3.9724,0;5.0149,-4.5557,0;-.7821,1.1061,0;3.9081,-.8216,0;4.5197,-.9429,0;1.9045,-3.0133,0;1.3176,-2.7511,0;.8327,-2.082,0;.7663,-1.4427,0;2.4457,-.2256,0;3.0326,-.4878,0;5.1412,-1.41,0;5.4278,-1.9637,0;3.4926,-1.8979,0;4.3243,-7.6954,0;3.3776,-8.0175,0;4.012,-8.3298,0;-.4956,-6.0437,0;.1633,-5.2914,0;-.5423,-5.3382,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.9622,-6.6558,0;-3.6808,-7.9236,0;1.0839,-5.1008,0;

Duplicates CHEMBL5185398

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185398.sdf

Formula	C₂₈H₃₀F₃N₇O
MW	537.59
InChIKey	QJJIBGHIKCZGQE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.94
logP	5.6022
PSA	71.34
MR	150.86
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.00046
PM7_Total_Energy_ev	-6837.37042
PM7_Electronic_Energy_ev	-63588.66775
PM7_Dipole_Debye	5.79623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	507.17
PM7_COSMO_Volue_cubic_ang	619.91
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	2.8029952002194185
OPENEYE_Name	(2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(2-methylpyrazol-3-yl)-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine
SMILES	c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)c6ccnn6C
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)c1ccnn1C
InChI	1/C28H30F3N7O/c1-16(19-5-4-6-20(26(19)29)27(30)31)33-28-21-13-23-24(14-22(21)34-17(2)35-28)39-12-8-18-15-37(10-11-38(18)23)25-7-9-32-36(25)3/h4-7,9,13-14,16,18,27H,8,10-12,15H2,1-3H3,(H,33,34,35)/f/h33H
InChI_3D	1S/C28H30F3N7O/c1-16(19-5-4-6-20(26(19)29)27(30)31)33-28-21-13-23-24(14-22(21)34-17(2)35-28)39-12-8-18-15-37(10-11-38(18)23)25-7-9-32-36(25)3/h4-7,9,13-14,16,18,27H,8,10-12,15H2,1-3H3,(H,33,34,35)/t16-,18+/m1/s1
AuxInfo	1/1/N:25,24,26,1,2,3,4,18,7,20,19,22,5,6,21,27,17,23,9,10,8,11,12,13,16,14,28,15,37,38,39,29,35,30,31,32,34,33,36/E:(30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d5;s2;d3;d6s8;s5;s6d12;d9s10;s8;d4;;;;s19;;s18;s18s21;s17;;;s9s25;s10;d7;s11d17;d15s17;s16s26s29;s12s19s23;s16s20s21;s15s27;s13s22;s14;s28;s28;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s35;/rC:-.8992,-9.3459,0;-.2403,-8.5936,0;-1.8812,-9.1572,0;;2.5627,-4.0696,0;4.5245,-4.4585,0;-.3065,.9518,0;2.8847,-5.0163,0;-.5669,-7.6429,0;-2.2078,-8.2065,0;3.8656,-5.2108,0;3.2215,-3.3173,0;4.2024,-3.5118,0;-1.5523,-7.4446,0;2.2259,-5.7686,0;1.0015,0,0;3.5289,-6.9097,0;4.1379,-1.2657,0;1.7673,-2.5325,0;1.1805,-1.7228,0;2.583,-.7064,0;4.9373,-1.8665,0;3.1698,-1.5161,0;3.8509,-7.8565,0;-.1662,-5.6676,0;2.2648,1.2595,0;.5861,-6.3264,0;-3.1898,-8.0179,0;.5008,1.5426,0;4.1877,-6.1575,0;2.5479,-6.7153,0;1.3133,.9518,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.245,-5.5741,0;4.966,-2.8661,0;-1.8771,-6.4988,0;-3.0012,-7.0358,0;-3.3785,-8.9999,0;-.7367,-9.8188,0;.2503,-8.6901,0;-2.209,-9.5348,0;-.2944,-.4041,0;2.0722,-3.9724,0;5.0149,-4.5557,0;-.7821,1.1061,0;3.9081,-.8216,0;4.5197,-.9429,0;1.9045,-3.0133,0;1.3176,-2.7511,0;.8327,-2.082,0;.7663,-1.4427,0;2.4457,-.2256,0;3.0326,-.4878,0;5.1412,-1.41,0;5.4278,-1.9637,0;3.4926,-1.8979,0;4.3243,-7.6954,0;3.3776,-8.0175,0;4.012,-8.3298,0;-.4956,-6.0437,0;.1633,-5.2914,0;-.5423,-5.3382,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.9622,-6.6558,0;-3.6808,-7.9236,0;1.0839,-5.1008,0;
Duplicates	CHEMBL5185398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185398.sdf