CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194547_s0_p0 (2537160)

Formula C₂₆H₂₆F₃N₃O

MW 453.51

InChIKey ARNTXLKIXSGGQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 5.7775

PSA 36.44

MR 122.403

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.30847

PM7_Total_Energy_ev -5794.04663

PM7_Electronic_Energy_ev -50625.16822

PM7_Dipole_Debye 6.86719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 422.59

PM7_COSMO_Volue_cubic_ang 549.25

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.707294523291748

OPENEYE_Name (2~{R})-2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-~{N}-methyl-~{N}-(o-tolyl)-2-(3-pyridyl)acetamide

SMILES c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)N(C3CC3)Cc4cccc(c4)C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccc1C)C)[C@H](N(C1CC1)Cc1cccc(c1)C(F)(F)F)c1cccnc1

InChI 1/C26H26F3N3O/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(22-12-13-22)17-19-8-5-10-21(15-19)26(27,28)29/h3-11,14-16,22,24H,12-13,17H2,1-2H3

InChI_3D 1S/C26H26F3N3O/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(22-12-13-22)17-19-8-5-10-21(15-19)26(27,28)29/h3-11,14-16,22,24H,12-13,17H2,1-2H3/t24-/m1/s1

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,8,7,9,19,20,11,10,12,24,16,13,15,14,21,17,25,18,26,31,32,33,27,28,29,30/E:(12,13)(27,28,29)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;d4;s2;;s4;;s6d10;d7s10;s8d12;d5;d9s16;;;s19;s19s20;s16;;s13;s15s18;s14;d11s12;s17s18s23;s21s24s25;d18;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;/rC:-.0137,-3.7564,0;-.0152,-2.7564,0;6.3856,1.3502,0;-.8675,.4975,0;.8502,-4.2602,0;5.3856,1.3473,0;6.8882,.4797,0;;.8561,-2.2551,0;5.3856,-.3878,0;-.8675,1.5027,0;.8675,1.5027,0;4.883,.4827,0;6.3908,-.3938,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;3.2471,-.881,0;3.1522,1.9958,0;2.2132,2.3395,0;2.3843,1.3524,0;2.5852,-4.2627,0;4.1109,-2.3822,0;3.883,.4842,0;2.3818,-.3797,0;6.8908,-1.2598,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;7.7568,-.7598,0;6.0247,-1.7598,0;7.3908,-2.1258,0;-.4471,-4.0058,0;-.4482,-2.5064,0;6.635,1.7836,0;-1.3001,.2469,0;.8487,-4.7602,0;5.1356,1.7803,0;7.3882,.4811,0;0,-.5,0;.8554,-1.7551,0;5.1344,-.8201,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4029,2.4284,0;3.5349,1.674,0;1.7132,2.3408,0;2.3011,2.8317,0;1.9141,1.1824,0;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;3.8823,-.0158,0;3.8838,.9842,0;2.1311,-.8123,0;

Duplicates CHEMBL5194547_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194547_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194547_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194547_s0_p0.sdf

Formula	C₂₆H₂₆F₃N₃O
MW	453.51
InChIKey	ARNTXLKIXSGGQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	5.7775
PSA	36.44
MR	122.403
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.30847
PM7_Total_Energy_ev	-5794.04663
PM7_Electronic_Energy_ev	-50625.16822
PM7_Dipole_Debye	6.86719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	422.59
PM7_COSMO_Volue_cubic_ang	549.25
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.707294523291748
OPENEYE_Name	(2~{R})-2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-~{N}-methyl-~{N}-(o-tolyl)-2-(3-pyridyl)acetamide
SMILES	c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)N(C3CC3)Cc4cccc(c4)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1C)C)[C@H](N(C1CC1)Cc1cccc(c1)C(F)(F)F)c1cccnc1
InChI	1/C26H26F3N3O/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(22-12-13-22)17-19-8-5-10-21(15-19)26(27,28)29/h3-11,14-16,22,24H,12-13,17H2,1-2H3
InChI_3D	1S/C26H26F3N3O/c1-18-7-3-4-11-23(18)31(2)25(33)24(20-9-6-14-30-16-20)32(22-12-13-22)17-19-8-5-10-21(15-19)26(27,28)29/h3-11,14-16,22,24H,12-13,17H2,1-2H3/t24-/m1/s1
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,8,7,9,19,20,11,10,12,24,16,13,15,14,21,17,25,18,26,31,32,33,27,28,29,30/E:(12,13)(27,28,29)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;d4;s2;;s4;;s6d10;d7s10;s8d12;d5;d9s16;;;s19;s19s20;s16;;s13;s15s18;s14;d11s12;s17s18s23;s21s24s25;d18;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;/rC:-.0137,-3.7564,0;-.0152,-2.7564,0;6.3856,1.3502,0;-.8675,.4975,0;.8502,-4.2602,0;5.3856,1.3473,0;6.8882,.4797,0;;.8561,-2.2551,0;5.3856,-.3878,0;-.8675,1.5027,0;.8675,1.5027,0;4.883,.4827,0;6.3908,-.3938,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;3.2471,-.881,0;3.1522,1.9958,0;2.2132,2.3395,0;2.3843,1.3524,0;2.5852,-4.2627,0;4.1109,-2.3822,0;3.883,.4842,0;2.3818,-.3797,0;6.8908,-1.2598,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;7.7568,-.7598,0;6.0247,-1.7598,0;7.3908,-2.1258,0;-.4471,-4.0058,0;-.4482,-2.5064,0;6.635,1.7836,0;-1.3001,.2469,0;.8487,-4.7602,0;5.1356,1.7803,0;7.3882,.4811,0;0,-.5,0;.8554,-1.7551,0;5.1344,-.8201,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4029,2.4284,0;3.5349,1.674,0;1.7132,2.3408,0;2.3011,2.8317,0;1.9141,1.1824,0;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;3.8823,-.0158,0;3.8838,.9842,0;2.1311,-.8123,0;
Duplicates	CHEMBL5194547_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194547_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194547_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194547_s0_p0.sdf