CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194081_s0_p0 (2536651)

Formula C₂₆H₂₆F₃N₃O₂

MW 469.51

InChIKey BOSGEZKMUBBUSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.6573

PSA 45.67

MR 124.084

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.03389

PM7_Total_Energy_ev -6089.17325

PM7_Electronic_Energy_ev -53789.58097

PM7_Dipole_Debye 6.4425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 430.91

PM7_COSMO_Volue_cubic_ang 557.53

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.591788794576735

OPENEYE_Name (2~{R})-2-[cyclopropyl-[[3-(trifluoromethoxy)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)OC(F)(F)F)C

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

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

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/t24-/m1/s1

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;.8561,-2.2551,0;6.8882,.4797,0;5.3856,-.3878,0;-.8675,1.5027,0;.8675,1.5027,0;4.883,.4827,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;6.3908,-.3938,0;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;8.2658,-1.9093,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;7.2658,-1.9093,0;8.2658,-.9093,0;8.2658,-2.9093,0;9.2658,-1.9093,0;-.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;0,-.5,0;.8554,-1.7551,0;7.3882,.4811,0;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 CHEMBL5194081_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p0.sdf

Formula	C₂₆H₂₆F₃N₃O₂
MW	469.51
InChIKey	BOSGEZKMUBBUSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.6573
PSA	45.67
MR	124.084
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.03389
PM7_Total_Energy_ev	-6089.17325
PM7_Electronic_Energy_ev	-53789.58097
PM7_Dipole_Debye	6.4425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	430.91
PM7_COSMO_Volue_cubic_ang	557.53
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.591788794576735
OPENEYE_Name	(2~{R})-2-[cyclopropyl-[[3-(trifluoromethoxy)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)OC(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1C)C)[C@H](N(C1CC1)Cc1cccc(c1)OC(F)(F)F)c1cccnc1
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
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/t24-/m1/s1
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;.8561,-2.2551,0;6.8882,.4797,0;5.3856,-.3878,0;-.8675,1.5027,0;.8675,1.5027,0;4.883,.4827,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;6.3908,-.3938,0;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;8.2658,-1.9093,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;7.2658,-1.9093,0;8.2658,-.9093,0;8.2658,-2.9093,0;9.2658,-1.9093,0;-.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;0,-.5,0;.8554,-1.7551,0;7.3882,.4811,0;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	CHEMBL5194081_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194081_s0_p0.sdf