CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195107 (2537780)

Formula C₃₀H₃₇F₃N₆O₂

MW 570.66

InChIKey MAUOCTHVSIIULV-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

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 5.37

logP 6.5266

PSA 93.84

MR 149.881

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.64978

PM7_Total_Energy_ev -7288.4212

PM7_Electronic_Energy_ev -78567.57929

PM7_Dipole_Debye 8.83784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 472.82

PM7_COSMO_Volue_cubic_ang 702.08

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.161347077637025

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-1-[2-(3,5-dimethylpyrazol-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)CCn5c(cc(n5)C)C)C(F)(F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1nn(c(c1)c1ccccc1C(F)(F)F)C1CCCC1)CCn1nc(cc1C)C

InChI 1/C30H37F3N6O2/c1-19-16-20(2)38(36-19)15-14-22(17-28(40)34-21-8-7-9-21)35-29(41)26-18-27(39(37-26)23-10-3-4-11-23)24-12-5-6-13-25(24)30(31,32)33/h5-6,12-13,16,18,21-23H,3-4,7-11,14-15,17H2,1-2H3,(H,34,40)(H,35,41)/f/h34-35H

InChI_3D 1S/C30H37F3N6O2/c1-19-16-20(2)38(36-19)15-14-22(17-28(40)34-21-8-7-9-21)35-29(41)26-18-27(39(37-26)23-10-3-4-11-23)24-12-5-6-13-25(24)30(31,32)33/h5-6,12-13,16,18,21-23H,3-4,7-11,14-15,17H2,1-2H3,(H,34,40)(H,35,41)/t22-/m0/s1

AuxInfo 1/1/N:24,25,15,16,1,2,17,20,21,18,19,3,4,27,28,6,26,5,11,12,23,29,22,7,8,10,9,14,13,30,39,40,41,36,35,32,31,34,33,38,37/E:(3,4)(8,9)(10,11)(31,32,33)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s7;s5;s6;d6;s10;;;s15;;s15;s16;s17;s17;s18s19;s20s21;s11;s12;s14;;s27;s26s27;s8;d10;d11;s9s22s31;s12s28s32;s13s29;s14s23;d13;d14;s30;s30;s30;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s36;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;;-1.4923,7.0226,0;2.0284,-1.417,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-.5416,6.7128,0;-2.0795,6.2113,0;-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;.2661,7.3024,0;-3.0795,6.2107,0;-2.7258,1.5959,0;-2.1086,3.4983,0;-1.7999,4.4495,0;-2.4172,2.5471,0;.6214,-2.4398,0;.5008,1.5426,0;-.5363,5.7125,0;1.3133,.9518,0;-1.4913,5.4007,0;-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;-1.6471,7.4981,0;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;-.0287,7.7063,0;.5609,6.8986,0;.67,7.5972,0;-3.0792,5.7107,0;-3.0798,6.7107,0;-3.5795,6.2104,0;-2.2502,1.4416,0;-3.2014,1.7502,0;-2.5841,3.6526,0;-1.633,3.344,0;-2.2755,4.6038,0;-1.3243,4.2952,0;-2.8928,2.7014,0;-1.0946,2.5732,0;-4.3472,.8079,0;

Duplicates CHEMBL5195107

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195107.sdf

Formula	C₃₀H₃₇F₃N₆O₂
MW	570.66
InChIKey	MAUOCTHVSIIULV-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
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	5.37
logP	6.5266
PSA	93.84
MR	149.881
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.64978
PM7_Total_Energy_ev	-7288.4212
PM7_Electronic_Energy_ev	-78567.57929
PM7_Dipole_Debye	8.83784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	472.82
PM7_COSMO_Volue_cubic_ang	702.08
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.161347077637025
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-1-[2-(3,5-dimethylpyrazol-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)CCn5c(cc(n5)C)C)C(F)(F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1nn(c(c1)c1ccccc1C(F)(F)F)C1CCCC1)CCn1nc(cc1C)C
InChI	1/C30H37F3N6O2/c1-19-16-20(2)38(36-19)15-14-22(17-28(40)34-21-8-7-9-21)35-29(41)26-18-27(39(37-26)23-10-3-4-11-23)24-12-5-6-13-25(24)30(31,32)33/h5-6,12-13,16,18,21-23H,3-4,7-11,14-15,17H2,1-2H3,(H,34,40)(H,35,41)/f/h34-35H
InChI_3D	1S/C30H37F3N6O2/c1-19-16-20(2)38(36-19)15-14-22(17-28(40)34-21-8-7-9-21)35-29(41)26-18-27(39(37-26)23-10-3-4-11-23)24-12-5-6-13-25(24)30(31,32)33/h5-6,12-13,16,18,21-23H,3-4,7-11,14-15,17H2,1-2H3,(H,34,40)(H,35,41)/t22-/m0/s1
AuxInfo	1/1/N:24,25,15,16,1,2,17,20,21,18,19,3,4,27,28,6,26,5,11,12,23,29,22,7,8,10,9,14,13,30,39,40,41,36,35,32,31,34,33,38,37/E:(3,4)(8,9)(10,11)(31,32,33)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s7;s5;s6;d6;s10;;;s15;;s15;s16;s17;s17;s18s19;s20s21;s11;s12;s14;;s27;s26s27;s8;d10;d11;s9s22s31;s12s28s32;s13s29;s14s23;d13;d14;s30;s30;s30;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s36;/rC:3.6148,-2.1199,0;3.2123,-3.0354,0;3.0279,-1.3102,0;2.2128,-3.1422,0;;-1.4923,7.0226,0;2.0284,-1.417,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-.5416,6.7128,0;-2.0795,6.2113,0;-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;.2661,7.3024,0;-3.0795,6.2107,0;-2.7258,1.5959,0;-2.1086,3.4983,0;-1.7999,4.4495,0;-2.4172,2.5471,0;.6214,-2.4398,0;.5008,1.5426,0;-.5363,5.7125,0;1.3133,.9518,0;-1.4913,5.4007,0;-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;-1.6471,7.4981,0;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;-.0287,7.7063,0;.5609,6.8986,0;.67,7.5972,0;-3.0792,5.7107,0;-3.0798,6.7107,0;-3.5795,6.2104,0;-2.2502,1.4416,0;-3.2014,1.7502,0;-2.5841,3.6526,0;-1.633,3.344,0;-2.2755,4.6038,0;-1.3243,4.2952,0;-2.8928,2.7014,0;-1.0946,2.5732,0;-4.3472,.8079,0;
Duplicates	CHEMBL5195107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195107.sdf