CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188231_p0 (2530191)

Formula C₃₁H₃₃F₃N₆O₃

MW 594.64

InChIKey RBWVZGKOJYNSAN-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 4.7246

PSA 106.67

MR 164.575

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.90245

PM7_Total_Energy_ev -7652.93524

PM7_Electronic_Energy_ev -67916.64735

PM7_Dipole_Debye 6.85825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 593.71

PM7_COSMO_Volue_cubic_ang 684.33

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.2125657135362014

OPENEYE_Name ~{N}-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridyl]amino]-2-oxo-ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)CC(=O)Nc3ccc(nc3)NC(=O)C4CC4)C(F)(F)F)CN5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(cc1)CC(=O)Nc1ccc(nc1)NC(=O)C1CC1

InChI 1/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42)/f/h36-38H

InChI_3D 1S/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42)

AuxInfo 1/1/N:28,3,4,21,22,1,2,5,6,7,8,23,24,25,26,29,9,10,30,12,27,11,13,15,16,14,17,20,19,18,31,41,42,43,32,36,35,37,33,34,40,39,38/E:(2,3)(4,5)(8,9)(12,13)(14,15)(32,33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1d9;s3d4;s2;s9d13;s5d6;s7d10;s8;s11;;;;s21;;;s23;s24;s19s21s22;;s12s20;s13;s14;s10d17;s23s24s28;s25s26s30;s15s18;s16s20;s17s19;d18;d19;d20;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s37;/rC:3.2605,7.8807,0;3.2576,8.8807,0;4.1207,3.3653,0;2.3857,3.3678,0;4.1222,4.3705,0;2.3872,4.373,0;;-.8675,.4975,0;4.9956,7.8808,0;.8675,1.5027,0;4.1251,7.3782,0;3.2525,2.869,0;4.1281,9.3833,0;5.0015,8.8859,0;3.2554,4.8794,0;.8675,.4975,0;-.8675,1.5027,0;4.1236,6.3782,0;-2.5995,1.4976,0;3.2485,.119,0;-4.1093,1.2261,0;-4.4545,2.1647,0;4.9829,13.6485,0;3.2481,13.6434,0;4.9859,12.6434,0;3.2511,12.6383,0;-3.467,1.995,0;4.1111,15.1435,0;3.25,1.119,0;4.1229,11.1333,0;5.8676,9.3859,0;0,2.0104,0;4.1141,14.1435,0;4.12,12.1333,0;3.2569,5.8794,0;2.3818,-.3797,0;-1.735,2.0001,0;4.9889,5.8769,0;-2.5966,.4976,0;4.1138,-.3822,0;5.3676,10.2519,0;6.3676,8.5199,0;6.7336,9.8859,0;2.8275,7.6307,0;2.8242,9.1301,0;4.553,3.114,0;1.9527,3.1178,0;4.5563,4.6186,0;1.9538,4.6224,0;0,-.5,0;-1.3001,.2469,0;5.4279,7.6295,0;1.3012,1.7514,0;-4.5416,.9748,0;-3.7869,.8439,0;-4.4565,2.6647,0;-4.9465,2.076,0;5.1517,14.1191,0;5.4757,13.5636,0;2.7559,13.5555,0;3.0766,14.113,0;5.4779,12.7326,0;5.1601,12.1747,0;3.0797,12.1686,0;2.7586,12.7246,0;-3.2978,2.4655,0;3.6111,15.142,0;4.6111,15.145,0;4.1096,15.6435,0;2.75,1.1198,0;3.75,1.1183,0;3.6229,11.1319,0;4.6229,11.1348,0;2.8242,6.1301,0;2.381,-.8797,0;-1.7365,2.5001,0;

Duplicates CHEMBL5188231_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p0.sdf

Formula	C₃₁H₃₃F₃N₆O₃
MW	594.64
InChIKey	RBWVZGKOJYNSAN-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	4.7246
PSA	106.67
MR	164.575
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.90245
PM7_Total_Energy_ev	-7652.93524
PM7_Electronic_Energy_ev	-67916.64735
PM7_Dipole_Debye	6.85825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	593.71
PM7_COSMO_Volue_cubic_ang	684.33
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.2125657135362014
OPENEYE_Name	~{N}-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridyl]amino]-2-oxo-ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)CC(=O)Nc3ccc(nc3)NC(=O)C4CC4)C(F)(F)F)CN5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(cc1)CC(=O)Nc1ccc(nc1)NC(=O)C1CC1
InChI	1/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42)/f/h36-38H
InChI_3D	1S/C31H33F3N6O3/c1-39-12-14-40(15-13-39)19-23-7-6-22(17-26(23)31(32,33)34)30(43)37-24-8-2-20(3-9-24)16-28(41)36-25-10-11-27(35-18-25)38-29(42)21-4-5-21/h2-3,6-11,17-18,21H,4-5,12-16,19H2,1H3,(H,36,41)(H,37,43)(H,35,38,42)
AuxInfo	1/1/N:28,3,4,21,22,1,2,5,6,7,8,23,24,25,26,29,9,10,30,12,27,11,13,15,16,14,17,20,19,18,31,41,42,43,32,36,35,37,33,34,40,39,38/E:(2,3)(4,5)(8,9)(12,13)(14,15)(32,33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1d9;s3d4;s2;s9d13;s5d6;s7d10;s8;s11;;;;s21;;;s23;s24;s19s21s22;;s12s20;s13;s14;s10d17;s23s24s28;s25s26s30;s15s18;s16s20;s17s19;d18;d19;d20;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s37;/rC:3.2605,7.8807,0;3.2576,8.8807,0;4.1207,3.3653,0;2.3857,3.3678,0;4.1222,4.3705,0;2.3872,4.373,0;;-.8675,.4975,0;4.9956,7.8808,0;.8675,1.5027,0;4.1251,7.3782,0;3.2525,2.869,0;4.1281,9.3833,0;5.0015,8.8859,0;3.2554,4.8794,0;.8675,.4975,0;-.8675,1.5027,0;4.1236,6.3782,0;-2.5995,1.4976,0;3.2485,.119,0;-4.1093,1.2261,0;-4.4545,2.1647,0;4.9829,13.6485,0;3.2481,13.6434,0;4.9859,12.6434,0;3.2511,12.6383,0;-3.467,1.995,0;4.1111,15.1435,0;3.25,1.119,0;4.1229,11.1333,0;5.8676,9.3859,0;0,2.0104,0;4.1141,14.1435,0;4.12,12.1333,0;3.2569,5.8794,0;2.3818,-.3797,0;-1.735,2.0001,0;4.9889,5.8769,0;-2.5966,.4976,0;4.1138,-.3822,0;5.3676,10.2519,0;6.3676,8.5199,0;6.7336,9.8859,0;2.8275,7.6307,0;2.8242,9.1301,0;4.553,3.114,0;1.9527,3.1178,0;4.5563,4.6186,0;1.9538,4.6224,0;0,-.5,0;-1.3001,.2469,0;5.4279,7.6295,0;1.3012,1.7514,0;-4.5416,.9748,0;-3.7869,.8439,0;-4.4565,2.6647,0;-4.9465,2.076,0;5.1517,14.1191,0;5.4757,13.5636,0;2.7559,13.5555,0;3.0766,14.113,0;5.4779,12.7326,0;5.1601,12.1747,0;3.0797,12.1686,0;2.7586,12.7246,0;-3.2978,2.4655,0;3.6111,15.142,0;4.6111,15.145,0;4.1096,15.6435,0;2.75,1.1198,0;3.75,1.1183,0;3.6229,11.1319,0;4.6229,11.1348,0;2.8242,6.1301,0;2.381,-.8797,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5188231_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p0.sdf