CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188331 (2530299)

Formula C₃₀H₃₄FN₅O₄

MW 547.63

InChIKey ALJXOSDNGNBDSS-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.21

logP 6.9671

PSA 99.53

MR 152.323

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.89172

PM7_Total_Energy_ev -6719.22128

PM7_Electronic_Energy_ev -62343.68517

PM7_Dipole_Debye 10.17663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 553.98

PM7_COSMO_Volue_cubic_ang 643.13

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 2.9383035193669302

OPENEYE_Name ~{N}-cyclooctyl-3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-pyrazole-4-carboxamide

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCCCC3)F)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCCCC1)C

InChI 1/C30H34FN5O4/c1-36-18-22(30(37)34-19-9-7-5-4-6-8-10-19)29(35-36)33-20-11-12-26(23(31)15-20)40-25-13-14-32-24-17-28(39-3)27(38-2)16-21(24)25/h11-19H,4-10H2,1-3H3,(H,33,35)(H,34,37)/f/h33-34H

InChI_3D 1S/C30H34FN5O4/c1-36-18-22(30(37)34-19-9-7-5-4-6-8-10-19)29(35-36)33-20-11-12-26(23(31)15-20)40-25-13-14-32-24-17-28(39-3)27(38-2)16-21(24)25/h11-19H,4-10H2,1-3H3,(H,33,35)(H,34,37)

AuxInfo 1/1/N:28,29,30,20,21,22,23,24,25,26,1,2,3,7,6,4,5,8,27,12,9,10,17,11,14,13,15,16,18,19,40,31,34,35,32,33,36,38,39,37/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23;s24;s25s26;;;;s7d11;d18;s8s28s32;s12s18;s19s27;d19;s13s14;s15s29;s16s30;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/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;13.3528,-6.1544,0;12.6799,-6.9057,0;13.299,-5.1508,0;11.6766,-6.9645,0;12.5479,-4.4831,0;10.9254,-6.2968,0;11.5446,-4.5419,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;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;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;13.8281,-5.9991,0;13.626,-6.5732,0;13.1262,-7.131,0;12.5784,-7.3953,0;13.5239,-4.7043,0;13.7883,-5.2534,0;11.8341,-7.4391,0;11.259,-7.2395,0;12.3904,-4.0085,0;12.9655,-4.2081,0;10.6997,-6.7429,0;10.4364,-6.1925,0;11.0972,-4.3188,0;11.6449,-4.0521,0;10.6026,-4.8801,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.1431,-3.6448,0;9.1094,-6.3288,0;

Duplicates CHEMBL5188331

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188331.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188331.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188331.sdf

Formula	C₃₀H₃₄FN₅O₄
MW	547.63
InChIKey	ALJXOSDNGNBDSS-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.21
logP	6.9671
PSA	99.53
MR	152.323
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.89172
PM7_Total_Energy_ev	-6719.22128
PM7_Electronic_Energy_ev	-62343.68517
PM7_Dipole_Debye	10.17663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	553.98
PM7_COSMO_Volue_cubic_ang	643.13
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	2.9383035193669302
OPENEYE_Name	~{N}-cyclooctyl-3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCCCC3)F)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCCCC1)C
InChI	1/C30H34FN5O4/c1-36-18-22(30(37)34-19-9-7-5-4-6-8-10-19)29(35-36)33-20-11-12-26(23(31)15-20)40-25-13-14-32-24-17-28(39-3)27(38-2)16-21(24)25/h11-19H,4-10H2,1-3H3,(H,33,35)(H,34,37)/f/h33-34H
InChI_3D	1S/C30H34FN5O4/c1-36-18-22(30(37)34-19-9-7-5-4-6-8-10-19)29(35-36)33-20-11-12-26(23(31)15-20)40-25-13-14-32-24-17-28(39-3)27(38-2)16-21(24)25/h11-19H,4-10H2,1-3H3,(H,33,35)(H,34,37)
AuxInfo	1/1/N:28,29,30,20,21,22,23,24,25,26,1,2,3,7,6,4,5,8,27,12,9,10,17,11,14,13,15,16,18,19,40,31,34,35,32,33,36,38,39,37/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23;s24;s25s26;;;;s7d11;d18;s8s28s32;s12s18;s19s27;d19;s13s14;s15s29;s16s30;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/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;13.3528,-6.1544,0;12.6799,-6.9057,0;13.299,-5.1508,0;11.6766,-6.9645,0;12.5479,-4.4831,0;10.9254,-6.2968,0;11.5446,-4.5419,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;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;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;13.8281,-5.9991,0;13.626,-6.5732,0;13.1262,-7.131,0;12.5784,-7.3953,0;13.5239,-4.7043,0;13.7883,-5.2534,0;11.8341,-7.4391,0;11.259,-7.2395,0;12.3904,-4.0085,0;12.9655,-4.2081,0;10.6997,-6.7429,0;10.4364,-6.1925,0;11.0972,-4.3188,0;11.6449,-4.0521,0;10.6026,-4.8801,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.1431,-3.6448,0;9.1094,-6.3288,0;
Duplicates	CHEMBL5188331
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188331.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188331.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188331.sdf