CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196432 (2539222)

Formula C₂₆H₂₇F₆N₅O

MW 539.53

InChIKey LLWSSGBFYYSLTH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 6.0993

PSA 53.52

MR 138.573

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.63587

PM7_Total_Energy_ev -7577.74082

PM7_Electronic_Energy_ev -64288.94653

PM7_Dipole_Debye 6.19288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 491.66

PM7_COSMO_Volue_cubic_ang 595.77

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 2.768236793485699

OPENEYE_Name (2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(2,2,2-trifluoroethyl)-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)CC(F)(F)F

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

InChI 1/C26H27F6N5O/c1-14(17-4-3-5-18(23(17)27)24(28)29)33-25-19-10-21-22(11-20(19)34-15(2)35-25)38-9-6-16-12-36(7-8-37(16)21)13-26(30,31)32/h3-5,10-11,14,16,24H,6-9,12-13H2,1-2H3,(H,33,34,35)/f/h33H

InChI_3D 1S/C26H27F6N5O/c1-14(17-4-3-5-18(23(17)27)24(28)29)33-25-19-10-21-22(11-20(19)34-15(2)35-25)38-9-6-16-12-36(7-8-37(16)21)13-26(30,31)32/h3-5,10-11,14,16,24H,6-9,12-13H2,1-2H3,(H,33,34,35)/t14-,16+/m1/s1

AuxInfo 1/1/N:22,21,1,2,3,15,17,16,19,4,5,18,23,24,14,20,7,8,6,9,10,11,12,25,13,26,33,34,35,36,37,38,31,27,28,30,29,32/E:(28,29)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;s16;;s15;s15s18;s14;;;s7s22;s8;s23;s9d14;d13s14;s10s16s20;s17s18s23;s13s24;s11s19;s12;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.6279,-.2315,0;-6.6279,-.2374,0;-5.1305,.6331,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1305,.6301,0;-5.1254,-1.099,0;-6.1254,-1.1019,0;0,2.0104,0;-4.6331,1.5006,0;-6.1356,2.3622,0;-5.6189,-3.2911,0;-3.5449,-1.5814,0;-2.8098,-2.2594,0;-3.9842,-3.5326,0;-6.5212,-2.8599,0;-4.7192,-2.8545,0;-7.0151,3.8751,0;-3.2531,2.8707,0;-2.2944,-3.913,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.5594,-4.591,0;-6.633,1.4947,0;-5.1356,2.3651,0;-4.4996,-1.879,0;-3.0295,-3.235,0;-2.8831,1.5057,0;-6.7466,-1.8856,0;0,3.0104,0;1.2376,2.8676,0;2.2324,1.1326,0;-.8814,-3.8559,0;-2.2374,-5.326,0;-.8243,-5.269,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1279,-.23,0;-7.1279,-.2389,0;-5.306,-3.6811,0;-5.9295,-3.6829,0;-3.7743,-1.1371,0;-3.1472,-1.2783,0;-2.5398,-1.8386,0;-2.3485,-2.4523,0;-3.7548,-3.9768,0;-4.3819,-3.8356,0;-6.631,-3.3477,0;-7.0212,-2.8613,0;-5.1111,-2.544,0;-7.4473,3.6238,0;-6.5828,4.1264,0;-7.2663,4.3074,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;-2.6334,-4.2805,0;-1.9554,-3.5455,0;-2.1369,2.807,0;2.1687,2.2489,0;-2.6318,1.0735,0;

Duplicates CHEMBL5196432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196432.sdf

Formula	C₂₆H₂₇F₆N₅O
MW	539.53
InChIKey	LLWSSGBFYYSLTH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	6.0993
PSA	53.52
MR	138.573
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.63587
PM7_Total_Energy_ev	-7577.74082
PM7_Electronic_Energy_ev	-64288.94653
PM7_Dipole_Debye	6.19288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	491.66
PM7_COSMO_Volue_cubic_ang	595.77
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	2.768236793485699
OPENEYE_Name	(2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(2,2,2-trifluoroethyl)-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)CC(F)(F)F
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)CC(F)(F)F
InChI	1/C26H27F6N5O/c1-14(17-4-3-5-18(23(17)27)24(28)29)33-25-19-10-21-22(11-20(19)34-15(2)35-25)38-9-6-16-12-36(7-8-37(16)21)13-26(30,31)32/h3-5,10-11,14,16,24H,6-9,12-13H2,1-2H3,(H,33,34,35)/f/h33H
InChI_3D	1S/C26H27F6N5O/c1-14(17-4-3-5-18(23(17)27)24(28)29)33-25-19-10-21-22(11-20(19)34-15(2)35-25)38-9-6-16-12-36(7-8-37(16)21)13-26(30,31)32/h3-5,10-11,14,16,24H,6-9,12-13H2,1-2H3,(H,33,34,35)/t14-,16+/m1/s1
AuxInfo	1/1/N:22,21,1,2,3,15,17,16,19,4,5,18,23,24,14,20,7,8,6,9,10,11,12,25,13,26,33,34,35,36,37,38,31,27,28,30,29,32/E:(28,29)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;s16;;s15;s15s18;s14;;;s7s22;s8;s23;s9d14;d13s14;s10s16s20;s17s18s23;s13s24;s11s19;s12;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.6279,-.2315,0;-6.6279,-.2374,0;-5.1305,.6331,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1305,.6301,0;-5.1254,-1.099,0;-6.1254,-1.1019,0;0,2.0104,0;-4.6331,1.5006,0;-6.1356,2.3622,0;-5.6189,-3.2911,0;-3.5449,-1.5814,0;-2.8098,-2.2594,0;-3.9842,-3.5326,0;-6.5212,-2.8599,0;-4.7192,-2.8545,0;-7.0151,3.8751,0;-3.2531,2.8707,0;-2.2944,-3.913,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.5594,-4.591,0;-6.633,1.4947,0;-5.1356,2.3651,0;-4.4996,-1.879,0;-3.0295,-3.235,0;-2.8831,1.5057,0;-6.7466,-1.8856,0;0,3.0104,0;1.2376,2.8676,0;2.2324,1.1326,0;-.8814,-3.8559,0;-2.2374,-5.326,0;-.8243,-5.269,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1279,-.23,0;-7.1279,-.2389,0;-5.306,-3.6811,0;-5.9295,-3.6829,0;-3.7743,-1.1371,0;-3.1472,-1.2783,0;-2.5398,-1.8386,0;-2.3485,-2.4523,0;-3.7548,-3.9768,0;-4.3819,-3.8356,0;-6.631,-3.3477,0;-7.0212,-2.8613,0;-5.1111,-2.544,0;-7.4473,3.6238,0;-6.5828,4.1264,0;-7.2663,4.3074,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;-2.6334,-4.2805,0;-1.9554,-3.5455,0;-2.1369,2.807,0;2.1687,2.2489,0;-2.6318,1.0735,0;
Duplicates	CHEMBL5196432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196432.sdf