CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194081_s0_p7 (2536652)

Formula C₂₆H₂₇F₃N₃O₂

MW 470.52

InChIKey BOSGEZKMUBBUSF-PQZRMNJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 4.2402

PSA 46.87

MR 125.342

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.77182

PM7_Total_Energy_ev -6096.68968

PM7_Electronic_Energy_ev -54540.18753

PM7_Dipole_Debye 6.90823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.101

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 430.46

PM7_COSMO_Volue_cubic_ang 567.29

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 12.101

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -8.0815

PM7_Electronigativity_ev 8.0815

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 8.124224685906206

OPENEYE_Name (~{R})-cyclopropyl-[(1~{R})-2-(~{N},2-dimethylanilino)-2-oxo-1-(3-pyridyl)ethyl]-[[3-(trifluoromethoxy)phenyl]methyl]ammonium

SMILES c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)[NH+](C3CC3)Cc4cccc(c4)OC(F)(F)F)C

Canonical_SMILES Cc1ccccc1N(C(=O)[C@H]([N@@H+](C1CC1)Cc1cccc(c1)OC(F)(F)F)c1cccnc1)C

InChI 1/C26H26F3N3O2/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(21-12-13-21)17-19-8-5-10-22(15-19)34-26(27,28)29/h3-11,14-16,21,24H,12-13,17H2,1-2H3/p+1/fC26H27F3N3O2/h32H/q+1

InChI_3D 1S/C26H26F3N3O2/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(21-12-13-21)17-19-8-5-10-22(15-19)34-26(27,28)29/h3-11,14-16,21,24H,12-13,17H2,1-2H3/p+1/t24-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,9,8,19,20,11,10,12,24,15,13,14,21,17,16,25,18,26,32,33,34,27,28,29,30,31/E:(12,13)(27,28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;;s4;;s6d10;s7d12;d5;d8s15;d9s10;;;s19;s19s20;s15;;s13;s14s18;;d11s12;s16s18s23;s21s24s25;d18;s17s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;/rC:-.0137,-3.7564,0;-.0152,-2.7564,0;3.8855,3.9512,0;-.8675,.4975,0;.8502,-4.2602,0;3.388,3.0837,0;;.8561,-2.2551,0;4.8907,3.9512,0;4.8907,2.2162,0;-.8675,1.5027,0;.8675,1.5027,0;3.8855,2.2162,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;5.3984,3.0837,0;3.2471,-.881,0;4.054,-1.3328,0;5.0391,-1.1609,0;4.3973,-.3916,0;2.5852,-4.2627,0;4.1109,-2.3822,0;3.3843,1.3509,0;2.3818,-.3797,0;7.6484,3.9497,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;7.1484,3.0837,0;6.7824,4.4497,0;8.5145,3.4497,0;8.1484,4.8158,0;-.4471,-4.0058,0;-.4482,-2.5064,0;3.6349,4.3839,0;-1.3001,.2469,0;.8487,-4.7602,0;2.888,3.0837,0;0,-.5,0;.8554,-1.7551,0;5.1395,4.3849,0;5.1395,1.7825,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0532,-1.8328,0;3.5616,-1.2454,0;5.4727,-.912,0;5.2091,-1.6312,0;4.7195,-.0093,0;2.8371,-3.8308,0;2.3333,-4.6946,0;3.0171,-4.5146,0;3.8603,-2.8149,0;4.3615,-1.9496,0;4.5436,-2.6328,0;2.9516,1.6015,0;3.8169,1.1003,0;2.1311,-.8123,0;2.4504,.7362,0;

Duplicates CHEMBL5194081_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p7.sdf

Formula	C₂₆H₂₇F₃N₃O₂
MW	470.52
InChIKey	BOSGEZKMUBBUSF-PQZRMNJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	4.2402
PSA	46.87
MR	125.342
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.77182
PM7_Total_Energy_ev	-6096.68968
PM7_Electronic_Energy_ev	-54540.18753
PM7_Dipole_Debye	6.90823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.101
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	430.46
PM7_COSMO_Volue_cubic_ang	567.29
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	12.101
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-8.0815
PM7_Electronigativity_ev	8.0815
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	8.124224685906206
OPENEYE_Name	(~{R})-cyclopropyl-[(1~{R})-2-(~{N},2-dimethylanilino)-2-oxo-1-(3-pyridyl)ethyl]-[[3-(trifluoromethoxy)phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)[NH+](C3CC3)Cc4cccc(c4)OC(F)(F)F)C
Canonical_SMILES	Cc1ccccc1N(C(=O)[C@H]([N@@H+](C1CC1)Cc1cccc(c1)OC(F)(F)F)c1cccnc1)C
InChI	1/C26H26F3N3O2/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(21-12-13-21)17-19-8-5-10-22(15-19)34-26(27,28)29/h3-11,14-16,21,24H,12-13,17H2,1-2H3/p+1/fC26H27F3N3O2/h32H/q+1
InChI_3D	1S/C26H26F3N3O2/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(21-12-13-21)17-19-8-5-10-22(15-19)34-26(27,28)29/h3-11,14-16,21,24H,12-13,17H2,1-2H3/p+1/t24-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,9,8,19,20,11,10,12,24,15,13,14,21,17,16,25,18,26,32,33,34,27,28,29,30,31/E:(12,13)(27,28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;;s4;;s6d10;s7d12;d5;d8s15;d9s10;;;s19;s19s20;s15;;s13;s14s18;;d11s12;s16s18s23;s21s24s25;d18;s17s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;/rC:-.0137,-3.7564,0;-.0152,-2.7564,0;3.8855,3.9512,0;-.8675,.4975,0;.8502,-4.2602,0;3.388,3.0837,0;;.8561,-2.2551,0;4.8907,3.9512,0;4.8907,2.2162,0;-.8675,1.5027,0;.8675,1.5027,0;3.8855,2.2162,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;5.3984,3.0837,0;3.2471,-.881,0;4.054,-1.3328,0;5.0391,-1.1609,0;4.3973,-.3916,0;2.5852,-4.2627,0;4.1109,-2.3822,0;3.3843,1.3509,0;2.3818,-.3797,0;7.6484,3.9497,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;7.1484,3.0837,0;6.7824,4.4497,0;8.5145,3.4497,0;8.1484,4.8158,0;-.4471,-4.0058,0;-.4482,-2.5064,0;3.6349,4.3839,0;-1.3001,.2469,0;.8487,-4.7602,0;2.888,3.0837,0;0,-.5,0;.8554,-1.7551,0;5.1395,4.3849,0;5.1395,1.7825,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0532,-1.8328,0;3.5616,-1.2454,0;5.4727,-.912,0;5.2091,-1.6312,0;4.7195,-.0093,0;2.8371,-3.8308,0;2.3333,-4.6946,0;3.0171,-4.5146,0;3.8603,-2.8149,0;4.3615,-1.9496,0;4.5436,-2.6328,0;2.9516,1.6015,0;3.8169,1.1003,0;2.1311,-.8123,0;2.4504,.7362,0;
Duplicates	CHEMBL5194081_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p7.sdf