CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195332 (2538032)

Formula C₂₉H₃₅F₃N₆O₂

MW 556.63

InChIKey GKLXHNZFGVXVQK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.19

logP 6.2182

PSA 93.84

MR 144.915

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.59699

PM7_Total_Energy_ev -7138.37021

PM7_Electronic_Energy_ev -74950.83434

PM7_Dipole_Debye 7.99821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 467.53

PM7_COSMO_Volue_cubic_ang 682.42

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.2115613136392205

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-1-[2-(4-methylpyrazol-1-yl)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)CCn5cc(cn5)C)C(F)(F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1nn(c(c1)c1ccccc1C(F)(F)F)C1CCCC1)CCn1ncc(c1)C

InChI 1/C29H35F3N6O2/c1-19-17-33-37(18-19)14-13-21(15-27(39)34-20-7-6-8-20)35-28(40)25-16-26(38(36-25)22-9-2-3-10-22)23-11-4-5-12-24(23)29(30,31)32/h4-5,11-12,16-18,20-22H,2-3,6-10,13-15H2,1H3,(H,34,39)(H,35,40)/f/h34-35H

InChI_3D 1S/C29H35F3N6O2/c1-19-17-33-37(18-19)14-13-21(15-27(39)34-20-7-6-8-20)35-28(40)25-16-26(38(36-25)22-9-2-3-10-22)23-11-4-5-12-24(23)29(30,31)32/h4-5,11-12,16-18,20-22H,2-3,6-10,13-15H2,1H3,(H,34,39)(H,35,40)/t21-/m0/s1

AuxInfo 1/1/N:24,15,16,1,2,17,20,21,18,19,3,4,26,27,25,5,6,7,10,23,28,22,8,9,12,11,14,13,29,38,39,40,30,35,34,31,32,33,37,36/E:(2,3)(7,8)(9,10)(30,31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;d5s8;s5;s12;;;s15;;s15;s16;s17;s17;s18s19;s20s21;s10;s14;;s26;s25s26;s9;d6;d12;s7s27s30;s11s22s31;s13s28;s14s23;d13;d14;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s35;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;;-1.2582,7.7339,0;-.3077,6.4249,0;2.0284,-1.417,0;1.6158,-2.3336,0;-.3067,7.4264,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.0344,.6447,0;3.3166,3.0721,0;4.1842,2.5715,0;-3.91,-2.488,0;2.5711,2.4036,0;3.9737,1.5894,0;-3.6014,-1.5368,0;-4.8612,-2.1793,0;2.9784,1.4902,0;-4.5526,-1.2281,0;.5021,8.0145,0;-2.7258,1.5959,0;-2.1086,3.4983,0;-1.7999,4.4495,0;-2.4172,2.5471,0;.6214,-2.4398,0;-1.8498,6.9271,0;.5008,1.5426,0;-1.2598,6.1141,0;1.3133,.9518,0;-1.466,2.2385,0;-4.0125,.4364,0;-2.0006,.591,0;-2.365,-.0981,0;.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;-.2944,-.4041,0;-1.4121,8.2096,0;.0968,6.1311,0;3.6107,3.4765,0;2.9455,3.4072,0;4.6596,2.4165,0;4.3877,3.0282,0;-4.0643,-2.9635,0;-3.4344,-2.6423,0;2.2777,2.8084,0;2.138,2.1537,0;3.9716,1.0894,0;4.4708,1.5357,0;-3.1258,-1.6911,0;-3.4471,-1.0612,0;-5.3368,-2.025,0;-5.0155,-2.6549,0;3.0807,1.0008,0;-5.0282,-1.0738,0;.7961,7.61,0;.2081,8.4189,0;.9065,8.3085,0;-2.2502,1.4416,0;-3.2014,1.7502,0;-2.5841,3.6526,0;-1.633,3.344,0;-1.3243,4.2952,0;-2.2755,4.6038,0;-2.8928,2.7014,0;-1.0946,2.5732,0;-4.3472,.8079,0;

Duplicates CHEMBL5195332

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195332.sdf

Formula	C₂₉H₃₅F₃N₆O₂
MW	556.63
InChIKey	GKLXHNZFGVXVQK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.19
logP	6.2182
PSA	93.84
MR	144.915
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.59699
PM7_Total_Energy_ev	-7138.37021
PM7_Electronic_Energy_ev	-74950.83434
PM7_Dipole_Debye	7.99821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	467.53
PM7_COSMO_Volue_cubic_ang	682.42
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.2115613136392205
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-1-[2-(4-methylpyrazol-1-yl)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)CCn5cc(cn5)C)C(F)(F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1nn(c(c1)c1ccccc1C(F)(F)F)C1CCCC1)CCn1ncc(c1)C
InChI	1/C29H35F3N6O2/c1-19-17-33-37(18-19)14-13-21(15-27(39)34-20-7-6-8-20)35-28(40)25-16-26(38(36-25)22-9-2-3-10-22)23-11-4-5-12-24(23)29(30,31)32/h4-5,11-12,16-18,20-22H,2-3,6-10,13-15H2,1H3,(H,34,39)(H,35,40)/f/h34-35H
InChI_3D	1S/C29H35F3N6O2/c1-19-17-33-37(18-19)14-13-21(15-27(39)34-20-7-6-8-20)35-28(40)25-16-26(38(36-25)22-9-2-3-10-22)23-11-4-5-12-24(23)29(30,31)32/h4-5,11-12,16-18,20-22H,2-3,6-10,13-15H2,1H3,(H,34,39)(H,35,40)/t21-/m0/s1
AuxInfo	1/1/N:24,15,16,1,2,17,20,21,18,19,3,4,26,27,25,5,6,7,10,23,28,22,8,9,12,11,14,13,29,38,39,40,30,35,34,31,32,33,37,36/E:(2,3)(7,8)(9,10)(30,31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;d5s8;s5;s12;;;s15;;s15;s16;s17;s17;s18s19;s20s21;s10;s14;;s26;s25s26;s9;d6;d12;s7s27s30;s11s22s31;s13s28;s14s23;d13;d14;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s35;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;;-1.2582,7.7339,0;-.3077,6.4249,0;2.0284,-1.417,0;1.6158,-2.3336,0;-.3067,7.4264,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.0344,.6447,0;3.3166,3.0721,0;4.1842,2.5715,0;-3.91,-2.488,0;2.5711,2.4036,0;3.9737,1.5894,0;-3.6014,-1.5368,0;-4.8612,-2.1793,0;2.9784,1.4902,0;-4.5526,-1.2281,0;.5021,8.0145,0;-2.7258,1.5959,0;-2.1086,3.4983,0;-1.7999,4.4495,0;-2.4172,2.5471,0;.6214,-2.4398,0;-1.8498,6.9271,0;.5008,1.5426,0;-1.2598,6.1141,0;1.3133,.9518,0;-1.466,2.2385,0;-4.0125,.4364,0;-2.0006,.591,0;-2.365,-.0981,0;.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;-.2944,-.4041,0;-1.4121,8.2096,0;.0968,6.1311,0;3.6107,3.4765,0;2.9455,3.4072,0;4.6596,2.4165,0;4.3877,3.0282,0;-4.0643,-2.9635,0;-3.4344,-2.6423,0;2.2777,2.8084,0;2.138,2.1537,0;3.9716,1.0894,0;4.4708,1.5357,0;-3.1258,-1.6911,0;-3.4471,-1.0612,0;-5.3368,-2.025,0;-5.0155,-2.6549,0;3.0807,1.0008,0;-5.0282,-1.0738,0;.7961,7.61,0;.2081,8.4189,0;.9065,8.3085,0;-2.2502,1.4416,0;-3.2014,1.7502,0;-2.5841,3.6526,0;-1.633,3.344,0;-1.3243,4.2952,0;-2.2755,4.6038,0;-2.8928,2.7014,0;-1.0946,2.5732,0;-4.3472,.8079,0;
Duplicates	CHEMBL5195332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195332.sdf