CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188231_p7 (2530192)

Formula C₃₁H₃₄F₃N₆O₃

MW 595.65

InChIKey RBWVZGKOJYNSAN-QFXUNZETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 4.9388

PSA 107.87

MR 165.537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.25493

PM7_Total_Energy_ev -7659.6904

PM7_Electronic_Energy_ev -68244.57012

PM7_Dipole_Debye 37.16802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -4.643

PM7_COSMO_Area_square_ang 597.06

PM7_COSMO_Volue_cubic_ang 688.44

PM7_Electron_Affinity_ev 4.643

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 5.222

PM7_Global_Hardness_ev 2.611

PM7_Global_Softness_ev 0.38299502106472616

PM7_Chemical_Potential_ev -7.254

PM7_Electronigativity_ev 7.254

PM7_Back_Donation_Energy_ev -0.65275

PM7_Electrophilicity_ev 10.07669781692838

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

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)CC(=O)Nc3ccc(nc3)NC(=O)C4CC4)C(F)(F)F)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC31H34F3N6O3/h36-38,40H/q+1

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)/p+1

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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:9.5346,-1.5215,0;10.4021,-2.019,0;5.1955,-.0063,0;4.3258,-1.5075,0;6.0653,-.5101,0;5.1956,-2.0114,0;;-.8675,.4975,0;8.6671,-3.0242,0;.8675,1.5027,0;8.6671,-2.019,0;4.3301,-.5075,0;10.4021,-3.0242,0;9.5346,-3.5319,0;6.0697,-1.5152,0;.8675,.4975,0;-.8675,1.5027,0;7.8018,-1.5178,0;-2.5995,1.4976,0;2.5995,.495,0;-4.1093,1.2261,0;-4.4545,2.1647,0;14.1212,-3.2688,0;14.4308,-4.9757,0;13.1323,-3.4481,0;13.4419,-5.1551,0;-3.467,1.995,0;15.7496,-3.855,0;3.4648,-.0063,0;11.2696,-3.5217,0;9.5346,-5.2819,0;0,2.0104,0;14.7656,-4.0335,0;12.7877,-4.3922,0;6.935,-2.0165,0;1.7328,-.0038,0;-1.735,2.0001,0;7.8032,-.5178,0;-2.5966,.4976,0;2.601,1.495,0;10.5346,-5.2819,0;8.5346,-5.2819,0;9.5346,-6.2819,0;9.5346,-1.0215,0;10.8347,-1.7684,0;5.1955,.4937,0;3.8921,-1.7563,0;6.4979,-.2595,0;5.1934,-2.5114,0;0,-.5,0;-1.3001,.2469,0;8.2333,-3.2729,0;1.3012,1.7514,0;-4.5416,.9748,0;-3.7869,.8439,0;-4.4565,2.6647,0;-4.9465,2.076,0;14.5535,-3.0175,0;13.9484,-2.7996,0;14.4337,-5.4757,0;14.9238,-5.0592,0;13.1308,-2.9481,0;12.6398,-3.3618,0;13.011,-5.4089,0;13.6161,-5.6238,0;-3.2978,2.4655,0;15.8388,-4.347,0;15.6604,-3.363,0;16.2416,-3.7658,0;3.2142,-.4389,0;3.7155,.4264,0;11.0209,-3.9554,0;11.5183,-3.0879,0;6.9343,-2.5165,0;1.7321,-.5038,0;-1.7365,2.5001,0;12.4689,-4.7774,0;

Duplicates CHEMBL5188231_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p7.sdf

Formula	C₃₁H₃₄F₃N₆O₃
MW	595.65
InChIKey	RBWVZGKOJYNSAN-QFXUNZETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	4.9388
PSA	107.87
MR	165.537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.25493
PM7_Total_Energy_ev	-7659.6904
PM7_Electronic_Energy_ev	-68244.57012
PM7_Dipole_Debye	37.16802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-4.643
PM7_COSMO_Area_square_ang	597.06
PM7_COSMO_Volue_cubic_ang	688.44
PM7_Electron_Affinity_ev	4.643
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	5.222
PM7_Global_Hardness_ev	2.611
PM7_Global_Softness_ev	0.38299502106472616
PM7_Chemical_Potential_ev	-7.254
PM7_Electronigativity_ev	7.254
PM7_Back_Donation_Energy_ev	-0.65275
PM7_Electrophilicity_ev	10.07669781692838
OPENEYE_Name	~{N}-[4-[2-[[6-(cyclopropanecarbonylamino)-3-pyridyl]amino]-2-oxo-ethyl]phenyl]-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)CC(=O)Nc3ccc(nc3)NC(=O)C4CC4)C(F)(F)F)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC31H34F3N6O3/h36-38,40H/q+1
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)/p+1
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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:9.5346,-1.5215,0;10.4021,-2.019,0;5.1955,-.0063,0;4.3258,-1.5075,0;6.0653,-.5101,0;5.1956,-2.0114,0;;-.8675,.4975,0;8.6671,-3.0242,0;.8675,1.5027,0;8.6671,-2.019,0;4.3301,-.5075,0;10.4021,-3.0242,0;9.5346,-3.5319,0;6.0697,-1.5152,0;.8675,.4975,0;-.8675,1.5027,0;7.8018,-1.5178,0;-2.5995,1.4976,0;2.5995,.495,0;-4.1093,1.2261,0;-4.4545,2.1647,0;14.1212,-3.2688,0;14.4308,-4.9757,0;13.1323,-3.4481,0;13.4419,-5.1551,0;-3.467,1.995,0;15.7496,-3.855,0;3.4648,-.0063,0;11.2696,-3.5217,0;9.5346,-5.2819,0;0,2.0104,0;14.7656,-4.0335,0;12.7877,-4.3922,0;6.935,-2.0165,0;1.7328,-.0038,0;-1.735,2.0001,0;7.8032,-.5178,0;-2.5966,.4976,0;2.601,1.495,0;10.5346,-5.2819,0;8.5346,-5.2819,0;9.5346,-6.2819,0;9.5346,-1.0215,0;10.8347,-1.7684,0;5.1955,.4937,0;3.8921,-1.7563,0;6.4979,-.2595,0;5.1934,-2.5114,0;0,-.5,0;-1.3001,.2469,0;8.2333,-3.2729,0;1.3012,1.7514,0;-4.5416,.9748,0;-3.7869,.8439,0;-4.4565,2.6647,0;-4.9465,2.076,0;14.5535,-3.0175,0;13.9484,-2.7996,0;14.4337,-5.4757,0;14.9238,-5.0592,0;13.1308,-2.9481,0;12.6398,-3.3618,0;13.011,-5.4089,0;13.6161,-5.6238,0;-3.2978,2.4655,0;15.8388,-4.347,0;15.6604,-3.363,0;16.2416,-3.7658,0;3.2142,-.4389,0;3.7155,.4264,0;11.0209,-3.9554,0;11.5183,-3.0879,0;6.9343,-2.5165,0;1.7321,-.5038,0;-1.7365,2.5001,0;12.4689,-4.7774,0;
Duplicates	CHEMBL5188231_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188231_p7.sdf