CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197825_s0 (2540726)

Formula C₂₉H₂₆F₃N₃O₄

MW 537.54

InChIKey YIFNSUASXVAUKH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.45

logP 6.2166

PSA 88.07

MR 147.564

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.2248

PM7_Total_Energy_ev -7049.31901

PM7_Electronic_Energy_ev -60203.51733

PM7_Dipole_Debye 9.31849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 528.5

PM7_COSMO_Volue_cubic_ang 613.81

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 3.61375

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[(3~{S})-3-phenyl-2-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,4-dihydropyrazol-5-yl]phenyl]carbamate

SMILES c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)C(=O)C(F)(F)F)c4ccc(cc4)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)C(=O)C(F)(F)F

InChI 1/C29H26F3N3O4/c1-28(2,3)39-27(38)33-22-15-13-18(14-16-22)23-17-24(19-7-5-4-6-8-19)35(34-23)26(37)21-11-9-20(10-12-21)25(36)29(30,31)32/h4-16,24H,17H2,1-3H3,(H,33,38)/f/h33H

InChI_3D 1S/C29H26F3N3O4/c1-28(2,3)39-27(38)33-22-15-13-18(14-16-22)23-17-24(19-7-5-4-6-8-19)35(34-23)26(37)21-11-9-20(10-12-21)25(36)29(30,31)32/h4-16,24H,17H2,1-3H3,(H,33,38)/t24-/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,10,11,6,7,8,9,4,5,12,13,23,14,17,15,16,18,19,24,20,21,22,29,28,37,38,39,32,30,31,33,34,35,36/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;s2;d3;d4;s5;s4d5;s6d7;s8d9;d10s11;s12d13;s14;s15;s16;;s19;s17s23;;;;s20;s25s26s27;d19;s21s24s30;s18s22;d20;d21;d22;s22s29;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5827,-.7035,0;1.1778,-1.7216,0;3.1085,3.0518,0;2.2387,4.553,0;2.2387,2.5478,0;1.3689,4.0491,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;3.1041,4.0518,0;1.3645,3.0439,0;-1.9056,.241,0;2.768,-2.4376,0;1.0015,0,0;4.6183,4.9291,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;4.6167,5.9291,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;5.485,4.4304,0;-.3675,3.0413,0;3.5338,-4.9701,0;1.9524,-4.2637,0;3.6167,5.9276,0;5.6167,5.9306,0;4.6152,6.9291,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;3.5422,2.8031,0;2.2386,5.053,0;2.241,2.0478,0;.9363,4.2997,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;

Duplicates CHEMBL5197825_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197825_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197825_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197825_s0.sdf

Formula	C₂₉H₂₆F₃N₃O₄
MW	537.54
InChIKey	YIFNSUASXVAUKH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.45
logP	6.2166
PSA	88.07
MR	147.564
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.2248
PM7_Total_Energy_ev	-7049.31901
PM7_Electronic_Energy_ev	-60203.51733
PM7_Dipole_Debye	9.31849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	528.5
PM7_COSMO_Volue_cubic_ang	613.81
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	3.61375
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-3-phenyl-2-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)C(=O)C(F)(F)F)c4ccc(cc4)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)C(=O)C(F)(F)F
InChI	1/C29H26F3N3O4/c1-28(2,3)39-27(38)33-22-15-13-18(14-16-22)23-17-24(19-7-5-4-6-8-19)35(34-23)26(37)21-11-9-20(10-12-21)25(36)29(30,31)32/h4-16,24H,17H2,1-3H3,(H,33,38)/f/h33H
InChI_3D	1S/C29H26F3N3O4/c1-28(2,3)39-27(38)33-22-15-13-18(14-16-22)23-17-24(19-7-5-4-6-8-19)35(34-23)26(37)21-11-9-20(10-12-21)25(36)29(30,31)32/h4-16,24H,17H2,1-3H3,(H,33,38)/t24-/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,10,11,6,7,8,9,4,5,12,13,23,14,17,15,16,18,19,24,20,21,22,29,28,37,38,39,32,30,31,33,34,35,36/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;s2;d3;d4;s5;s4d5;s6d7;s8d9;d10s11;s12d13;s14;s15;s16;;s19;s17s23;;;;s20;s25s26s27;d19;s21s24s30;s18s22;d20;d21;d22;s22s29;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5827,-.7035,0;1.1778,-1.7216,0;3.1085,3.0518,0;2.2387,4.553,0;2.2387,2.5478,0;1.3689,4.0491,0;-2.7219,.8275,0;-2.0172,-.758,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;3.1041,4.0518,0;1.3645,3.0439,0;-1.9056,.241,0;2.768,-2.4376,0;1.0015,0,0;4.6183,4.9291,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;4.6167,5.9291,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;5.485,4.4304,0;-.3675,3.0413,0;3.5338,-4.9701,0;1.9524,-4.2637,0;3.6167,5.9276,0;5.6167,5.9306,0;4.6152,6.9291,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;3.5422,2.8031,0;2.2386,5.053,0;2.241,2.0478,0;.9363,4.2997,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;
Duplicates	CHEMBL5197825_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197825_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197825_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197825_s0.sdf