CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193925_p7 (2536483)

Formula C₃₂H₄₀FN₆O₄

MW 591.71

InChIKey OUQYMPVCXDWPGK-CQEDKGHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 5.0917

PSA 103.97

MR 166.091

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.64342

PM7_Total_Energy_ev -7225.96013

PM7_Electronic_Energy_ev -68621.60517

PM7_Dipole_Debye 48.71194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 630.08

PM7_COSMO_Volue_cubic_ang 707.68

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 5.182

PM7_Global_Hardness_ev 2.591

PM7_Global_Softness_ev 0.38595137012736397

PM7_Chemical_Potential_ev -6.728

PM7_Electronigativity_ev 6.728

PM7_Back_Donation_Energy_ev -0.64775

PM7_Electrophilicity_ev 8.735234272481668

OPENEYE_Name 3-[[4-[4-[[4-(cyclohexylcarbamoyl)-1-methyl-pyrazol-3-yl]amino]-2-fluoro-phenoxy]-6-methoxy-7-quinolyl]oxy]propyl-dimethyl-ammonium

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCC[NH+](C)C)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCCC[NH+](C)C)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C

InChI 1/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)/p+1/fC32H40FN6O4/h35-36,38H/q+1

InChI_3D 1S/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)/p+1

AuxInfo 1/1/N:27,28,26,29,20,21,22,30,23,24,1,2,3,7,31,32,6,4,5,8,25,12,9,10,17,11,14,13,15,16,18,19,43,33,36,37,34,38,35,39,41,42,40/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;;s30;s30;s7d11;d18;s8s26s34;s12s18;s19s25;s27s28s31;d19;s13s14;s15s29;s16s32;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;/rC:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;12.7401,-6.0537,0;11.953,-6.6706,0;12.6052,-5.0628,0;11.0215,-6.2927,0;11.6737,-4.685,0;10.8771,-5.298,0;5.6196,-7.2438,0;-4.4662,1.7277,0;-4.1043,3.0948,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.0991,1.3658,0;-1.732,1.0038,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;-3.6017,2.2303,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;13.216,-5.9004,0;12.9746,-6.4953,0;12.3247,-7.005,0;11.6878,-7.0945,0;12.7103,-4.574,0;13.1048,-5.082,0;10.9178,-6.7818,0;10.5217,-6.2765,0;11.3039,-4.3484,0;11.9401,-4.2618,0;10.6439,-4.8557,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-4.215,1.2955,0;-4.7175,2.16,0;-4.8985,1.4764,0;-3.672,3.3461,0;-4.5365,2.8436,0;-4.3556,3.5271,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-3.0289,.2499,0;-3.5314,1.1145,0;-2.6669,1.617,0;-1.9833,1.436,0;-1.4808,.5715,0;7.1431,-3.6448,0;9.1094,-6.3288,0;-3.1694,2.4816,0;

Duplicates CHEMBL5193925_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p7.sdf

Formula	C₃₂H₄₀FN₆O₄
MW	591.71
InChIKey	OUQYMPVCXDWPGK-CQEDKGHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	5.0917
PSA	103.97
MR	166.091
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.64342
PM7_Total_Energy_ev	-7225.96013
PM7_Electronic_Energy_ev	-68621.60517
PM7_Dipole_Debye	48.71194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	630.08
PM7_COSMO_Volue_cubic_ang	707.68
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	5.182
PM7_Global_Hardness_ev	2.591
PM7_Global_Softness_ev	0.38595137012736397
PM7_Chemical_Potential_ev	-6.728
PM7_Electronigativity_ev	6.728
PM7_Back_Donation_Energy_ev	-0.64775
PM7_Electrophilicity_ev	8.735234272481668
OPENEYE_Name	3-[[4-[4-[[4-(cyclohexylcarbamoyl)-1-methyl-pyrazol-3-yl]amino]-2-fluoro-phenoxy]-6-methoxy-7-quinolyl]oxy]propyl-dimethyl-ammonium
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCC[NH+](C)C)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCC[NH+](C)C)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C
InChI	1/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)/p+1/fC32H40FN6O4/h35-36,38H/q+1
InChI_3D	1S/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40)/p+1
AuxInfo	1/1/N:27,28,26,29,20,21,22,30,23,24,1,2,3,7,31,32,6,4,5,8,25,12,9,10,17,11,14,13,15,16,18,19,43,33,36,37,34,38,35,39,41,42,40/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;;s30;s30;s7d11;d18;s8s26s34;s12s18;s19s25;s27s28s31;d19;s13s14;s15s29;s16s32;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;/rC:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;12.7401,-6.0537,0;11.953,-6.6706,0;12.6052,-5.0628,0;11.0215,-6.2927,0;11.6737,-4.685,0;10.8771,-5.298,0;5.6196,-7.2438,0;-4.4662,1.7277,0;-4.1043,3.0948,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.0991,1.3658,0;-1.732,1.0038,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;-3.6017,2.2303,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;13.216,-5.9004,0;12.9746,-6.4953,0;12.3247,-7.005,0;11.6878,-7.0945,0;12.7103,-4.574,0;13.1048,-5.082,0;10.9178,-6.7818,0;10.5217,-6.2765,0;11.3039,-4.3484,0;11.9401,-4.2618,0;10.6439,-4.8557,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-4.215,1.2955,0;-4.7175,2.16,0;-4.8985,1.4764,0;-3.672,3.3461,0;-4.5365,2.8436,0;-4.3556,3.5271,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-3.0289,.2499,0;-3.5314,1.1145,0;-2.6669,1.617,0;-1.9833,1.436,0;-1.4808,.5715,0;7.1431,-3.6448,0;9.1094,-6.3288,0;-3.1694,2.4816,0;
Duplicates	CHEMBL5193925_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193925_p7.sdf