CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191542 (2533878)

Formula C₃₁H₃₄F₄N₄O₂

MW 570.63

InChIKey FIOARZJYFLJKBV-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.93

logP 7.3949

PSA 76.02

MR 147.826

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.58083

PM7_Total_Energy_ev -7464.64737

PM7_Electronic_Energy_ev -77417.22939

PM7_Dipole_Debye 7.39828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 472.18

PM7_COSMO_Volue_cubic_ang 695.61

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.2214116252550715

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-1-[2-(4-fluorophenyl)ethyl]-3-oxo-propyl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCc5ccc(cc5)F)C(F)(F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C(F)(F)F)CCc1ccc(cc1)F

InChI 1/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/f/h36-37H

InChI_3D 1S/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/t23-/m0/s1

AuxInfo 1/1/N:18,19,1,2,20,23,24,21,22,3,4,5,6,27,7,8,29,28,9,11,13,26,30,25,10,12,15,14,17,16,31,38,39,40,41,35,34,32,33,37,36/E:(1,2)(6,7)(8,9)(12,13)(15,16)(33,34,35)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9s10;s9;s15;;;s18;;s18;s19;s20;s20;s21s22;s23s24;s11;s17;s27;s28s29;s12;d15;s14s25s32;s16s30;s17s26;d16;d17;s13;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;-5.4762,4.4517,0;-6.0117,2.8014,0;-6.4323,4.7619,0;-6.9678,3.1116,0;;2.0284,-1.417,0;-5.2707,3.473,0;1.6158,-2.3336,0;-7.183,4.0934,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-1.7999,4.4495,0;3.3166,3.0721,0;4.1842,2.5715,0;-1.1558,6.8688,0;2.5711,2.4036,0;3.9737,1.5894,0;-1.4644,5.9176,0;-.2046,6.5602,0;2.9784,1.4902,0;-.5132,5.609,0;-4.3195,3.1644,0;-2.1086,3.4983,0;-3.3684,2.8557,0;-2.4172,2.5471,0;.6214,-2.4398,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-.8219,4.6578,0;-2.0006,.591,0;-2.4694,5.1923,0;-8.1342,4.4021,0;.7277,-3.4342,0;.5152,-1.4455,0;-.3729,-2.5461,0;4.112,-2.0668,0;3.5075,-3.4389,0;3.2312,-.8534,0;2.0116,-3.5999,0;-5.1043,4.7859,0;-5.9068,2.3125,0;-6.5351,5.2512,0;-7.3383,2.7758,0;-.2944,-.4041,0;3.6107,3.4765,0;2.9455,3.4072,0;4.6596,2.4165,0;4.3877,3.0282,0;-1.0015,7.3444,0;-1.6314,7.0231,0;2.2777,2.8084,0;2.138,2.1537,0;3.9716,1.0894,0;4.4708,1.5357,0;-1.94,6.0719,0;-1.6187,5.442,0;.271,6.4058,0;-.0503,7.0358,0;3.0807,1.0008,0;-.0377,5.4547,0;-4.4739,2.6888,0;-4.1652,3.64,0;-2.5841,3.6526,0;-1.633,3.344,0;-3.5227,2.3801,0;-3.2141,3.3313,0;-2.5715,2.0715,0;-1.0946,2.5732,0;-.4872,4.2864,0;

Duplicates CHEMBL5191542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191542.sdf

Formula	C₃₁H₃₄F₄N₄O₂
MW	570.63
InChIKey	FIOARZJYFLJKBV-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.93
logP	7.3949
PSA	76.02
MR	147.826
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.58083
PM7_Total_Energy_ev	-7464.64737
PM7_Electronic_Energy_ev	-77417.22939
PM7_Dipole_Debye	7.39828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	472.18
PM7_COSMO_Volue_cubic_ang	695.61
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.2214116252550715
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-1-[2-(4-fluorophenyl)ethyl]-3-oxo-propyl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCc5ccc(cc5)F)C(F)(F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C(F)(F)F)CCc1ccc(cc1)F
InChI	1/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/f/h36-37H
InChI_3D	1S/C31H34F4N4O2/c32-21-15-12-20(13-16-21)14-17-23(18-29(40)36-22-6-5-7-22)37-30(41)27-19-28(39(38-27)24-8-1-2-9-24)25-10-3-4-11-26(25)31(33,34)35/h3-4,10-13,15-16,19,22-24H,1-2,5-9,14,17-18H2,(H,36,40)(H,37,41)/t23-/m0/s1
AuxInfo	1/1/N:18,19,1,2,20,23,24,21,22,3,4,5,6,27,7,8,29,28,9,11,13,26,30,25,10,12,15,14,17,16,31,38,39,40,41,35,34,32,33,37,36/E:(1,2)(6,7)(8,9)(12,13)(15,16)(33,34,35)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9s10;s9;s15;;;s18;;s18;s19;s20;s20;s21s22;s23s24;s11;s17;s27;s28s29;s12;d15;s14s25s32;s16s30;s17s26;d16;d17;s13;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;-5.4762,4.4517,0;-6.0117,2.8014,0;-6.4323,4.7619,0;-6.9678,3.1116,0;;2.0284,-1.417,0;-5.2707,3.473,0;1.6158,-2.3336,0;-7.183,4.0934,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-1.7999,4.4495,0;3.3166,3.0721,0;4.1842,2.5715,0;-1.1558,6.8688,0;2.5711,2.4036,0;3.9737,1.5894,0;-1.4644,5.9176,0;-.2046,6.5602,0;2.9784,1.4902,0;-.5132,5.609,0;-4.3195,3.1644,0;-2.1086,3.4983,0;-3.3684,2.8557,0;-2.4172,2.5471,0;.6214,-2.4398,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-.8219,4.6578,0;-2.0006,.591,0;-2.4694,5.1923,0;-8.1342,4.4021,0;.7277,-3.4342,0;.5152,-1.4455,0;-.3729,-2.5461,0;4.112,-2.0668,0;3.5075,-3.4389,0;3.2312,-.8534,0;2.0116,-3.5999,0;-5.1043,4.7859,0;-5.9068,2.3125,0;-6.5351,5.2512,0;-7.3383,2.7758,0;-.2944,-.4041,0;3.6107,3.4765,0;2.9455,3.4072,0;4.6596,2.4165,0;4.3877,3.0282,0;-1.0015,7.3444,0;-1.6314,7.0231,0;2.2777,2.8084,0;2.138,2.1537,0;3.9716,1.0894,0;4.4708,1.5357,0;-1.94,6.0719,0;-1.6187,5.442,0;.271,6.4058,0;-.0503,7.0358,0;3.0807,1.0008,0;-.0377,5.4547,0;-4.4739,2.6888,0;-4.1652,3.64,0;-2.5841,3.6526,0;-1.633,3.344,0;-3.5227,2.3801,0;-3.2141,3.3313,0;-2.5715,2.0715,0;-1.0946,2.5732,0;-.4872,4.2864,0;
Duplicates	CHEMBL5191542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191542.sdf