CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13005 (10771)

Formula C₃₀H₂₈FN₇O₃

MW 553.6

InChIKey WVXNSAVVKYZVOE-MLHGPMPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 6.5849

PSA 123.06

MR 154.122

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.27032

PM7_Total_Energy_ev -6715.63619

PM7_Electronic_Energy_ev -61370.25702

PM7_Dipole_Debye 5.67387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 560.84

PM7_COSMO_Volue_cubic_ang 637.77

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.567756345177665

OPENEYE_Name 4-[4-[[5-~{tert}-butyl-2-(6-quinolyl)pyrazol-3-yl]carbamoylamino]-3-fluoro-phenoxy]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc2cc(ccc2nc1)n3c(cc(n3)C(C)(C)C)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC

Canonical_SMILES CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1cc(nn1c1ccc2c(c1)cccn2)C(C)(C)C

InChI 1/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)/f/h32,35-36H

InChI_3D 1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)

AuxInfo 1/1/N:26,27,28,29,1,2,4,6,3,5,7,12,13,8,9,10,11,14,16,18,19,20,15,17,21,22,23,24,25,30,41,37,31,32,35,36,33,34,38,39,40/E:(1,2,3)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;;;;s1;d7;s2s8;s3d14;s4d8;s5;s6d9;s7d10;s9d17;s10;s11;d11;s21;;;;;;s22s26s27s28;d12s15;s13d21;d22;s16s23s33;s17s25;s23s25;s24s29;d24;d25;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;s37;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-.8965,3.0278,0;-.1542,3.6979,0;-.2093,7.1319,0;.8707,-.4993,0;-1.3131,4.9892,0;1.4889,7.4873,0;-2.4514,-.8405,0;3.4848,1.0014,0;-.4152,8.1158,0;1.7371,0,0;1.7414,1.0089,0;;-1.852,3.34,0;-.3576,4.677,0;.7417,6.8227,0;-2.0652,4.3223,0;1.283,8.4712,0;-1.9491,-1.7051,0;-1.7813,-.0962,0;2.0302,9.1358,0;-2.9419,1.1895,0;-1.4427,-3.0255,0;-3.2695,-2.2114,0;-2.7632,-3.5319,0;2.5754,10.7798,0;-2.3561,-2.6185,0;2.6125,1.5125,0;.3299,8.7905,0;-.9698,-1.5004,0;-.8653,-.5013,0;-3.151,2.1674,0;-1.9904,.8817,0;1.8282,10.1152,0;2.9793,8.821,0;-3.6842,.5195,0;.9465,5.8439,0;-3.0157,4.6329,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-.7927,2.5387,0;.3211,3.5426,0;-.5815,6.798,0;.8712,-.9993,0;-1.4148,5.4788,0;1.9637,7.3307,0;-2.9487,-.7889,0;3.9191,1.2491,0;-.8908,8.2704,0;-1.2392,-2.5688,0;-1.6462,-3.4822,0;-.986,-3.2291,0;-3.4731,-2.6681,0;-3.7262,-2.0079,0;-3.066,-1.7547,0;-2.3065,-3.7354,0;-3.2199,-3.3284,0;-2.9667,-3.9886,0;2.2431,11.1534,0;2.9077,10.4062,0;2.949,11.1121,0;-3.6268,2.3213,0;-1.6193,1.2168,0;1.3536,10.2726,0;

Duplicates DB13005

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13005.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13005.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13005.sdf

Formula	C₃₀H₂₈FN₇O₃
MW	553.6
InChIKey	WVXNSAVVKYZVOE-MLHGPMPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	6.5849
PSA	123.06
MR	154.122
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.27032
PM7_Total_Energy_ev	-6715.63619
PM7_Electronic_Energy_ev	-61370.25702
PM7_Dipole_Debye	5.67387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	560.84
PM7_COSMO_Volue_cubic_ang	637.77
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.567756345177665
OPENEYE_Name	4-[4-[[5-~{tert}-butyl-2-(6-quinolyl)pyrazol-3-yl]carbamoylamino]-3-fluoro-phenoxy]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc2cc(ccc2nc1)n3c(cc(n3)C(C)(C)C)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
Canonical_SMILES	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1cc(nn1c1ccc2c(c1)cccn2)C(C)(C)C
InChI	1/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)/f/h32,35-36H
InChI_3D	1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
AuxInfo	1/1/N:26,27,28,29,1,2,4,6,3,5,7,12,13,8,9,10,11,14,16,18,19,20,15,17,21,22,23,24,25,30,41,37,31,32,35,36,33,34,38,39,40/E:(1,2,3)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;;;;s1;d7;s2s8;s3d14;s4d8;s5;s6d9;s7d10;s9d17;s10;s11;d11;s21;;;;;;s22s26s27s28;d12s15;s13d21;d22;s16s23s33;s17s25;s23s25;s24s29;d24;d25;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;s37;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-.8965,3.0278,0;-.1542,3.6979,0;-.2093,7.1319,0;.8707,-.4993,0;-1.3131,4.9892,0;1.4889,7.4873,0;-2.4514,-.8405,0;3.4848,1.0014,0;-.4152,8.1158,0;1.7371,0,0;1.7414,1.0089,0;;-1.852,3.34,0;-.3576,4.677,0;.7417,6.8227,0;-2.0652,4.3223,0;1.283,8.4712,0;-1.9491,-1.7051,0;-1.7813,-.0962,0;2.0302,9.1358,0;-2.9419,1.1895,0;-1.4427,-3.0255,0;-3.2695,-2.2114,0;-2.7632,-3.5319,0;2.5754,10.7798,0;-2.3561,-2.6185,0;2.6125,1.5125,0;.3299,8.7905,0;-.9698,-1.5004,0;-.8653,-.5013,0;-3.151,2.1674,0;-1.9904,.8817,0;1.8282,10.1152,0;2.9793,8.821,0;-3.6842,.5195,0;.9465,5.8439,0;-3.0157,4.6329,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-.7927,2.5387,0;.3211,3.5426,0;-.5815,6.798,0;.8712,-.9993,0;-1.4148,5.4788,0;1.9637,7.3307,0;-2.9487,-.7889,0;3.9191,1.2491,0;-.8908,8.2704,0;-1.2392,-2.5688,0;-1.6462,-3.4822,0;-.986,-3.2291,0;-3.4731,-2.6681,0;-3.7262,-2.0079,0;-3.066,-1.7547,0;-2.3065,-3.7354,0;-3.2199,-3.3284,0;-2.9667,-3.9886,0;2.2431,11.1534,0;2.9077,10.4062,0;2.949,11.1121,0;-3.6268,2.3213,0;-1.6193,1.2168,0;1.3536,10.2726,0;
Duplicates	DB13005
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13005.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13005.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13005.sdf