CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16256 (12956)

Formula C₃₁H₂₉FN₄O₅

MW 556.59

InChIKey VQYYQSZNRVQLIS-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.439

PSA 107.61

MR 154.359

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.86702

PM7_Total_Energy_ev -6883.88194

PM7_Electronic_Energy_ev -61532.84822

PM7_Dipole_Debye 8.50044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 559.52

PM7_COSMO_Volue_cubic_ang 643.97

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 2.954822729655353

OPENEYE_Name ~{N}-[3-fluoro-4-[[7-(2-hydroxy-2-methyl-propoxy)-4-quinolyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide

SMILES c1ccc(cc1)n2c(=O)c(c(n2C)C)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OCC(C)(C)O

Canonical_SMILES Fc1cc(ccc1Oc1ccnc2c1ccc(c2)OCC(O)(C)C)NC(=O)c1c(C)n(n(c1=O)c1ccccc1)C

InChI 1/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)

AuxInfo 1/1/N:26,27,28,29,1,2,3,5,6,7,8,4,9,10,13,12,11,30,23,17,16,18,14,21,15,20,19,22,25,24,31,41,32,35,34,33,37,36,38,40,39/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;;;d10;s4;s11s14;d5s6;s7d12;s8d11;s9;s10d14;s12d19;;d22;s22;s22;s23;;;;;s27s28s30;s13d15;s16s24;s23s29s33;s17s25;d24;d25;s31;s19s20;s18s30;s21;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;s30;s30;s35;s38;/rC:11.5024,-5.7836,0;11.0998,-6.699,0;10.9156,-4.9738,0;.8707,-.4993,0;10.1003,-6.8057,0;9.9161,-5.0805,0;5.1925,-2.7646,0;;4.3292,-2.2598,0;3.4805,-.0073,0;.8707,1.5185,0;4.3209,-4.2649,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;9.5034,-5.9971,0;5.1928,-3.7646,0;0,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;3.4488,-3.7652,0;6.9225,-5.7666,0;7.0273,-6.7626,0;7.837,-5.3622,0;6.057,-5.2656,0;5.7255,-7.9322,0;-2.094,-.3633,0;-3.4611,-.0014,0;8.4121,-7.8872,0;-1.732,1.0038,0;-2.5966,.5012,0;2.6125,1.5125,0;8.509,-6.1032,0;8.0065,-6.9731,0;6.0582,-4.2656,0;8.0443,-4.3839,0;5.1904,-5.7646,0;-3.0991,1.3657,0;2.5941,-2.2553,0;-.8675,1.5063,0;2.5815,-4.2629,0;11.9996,-5.7305,0;11.395,-7.1026,0;11.1189,-4.517,0;.8712,-.9993,0;9.899,-7.2634,0;9.6227,-4.6757,0;5.6262,-2.5157,0;-.4326,-.2506,0;4.3312,-1.7598,0;3.9121,-.2597,0;.8707,2.0185,0;4.3211,-4.7649,0;3.9191,1.2491,0;6.0597,-8.3042,0;5.3914,-7.5603,0;5.3536,-8.2664,0;-1.6618,-.1121,0;-2.5263,-.6146,0;-1.8427,-.7956,0;-3.2098,-.4336,0;-3.7124,.4309,0;-3.8934,-.2526,0;8.8691,-7.6844,0;7.955,-8.09,0;8.6149,-8.3442,0;-1.9833,1.436,0;-1.4808,.5715,0;6.4915,-4.0161,0;-3.5991,1.3643,0;

Duplicates DB16256

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16256.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16256.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16256.sdf

Formula	C₃₁H₂₉FN₄O₅
MW	556.59
InChIKey	VQYYQSZNRVQLIS-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.439
PSA	107.61
MR	154.359
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.86702
PM7_Total_Energy_ev	-6883.88194
PM7_Electronic_Energy_ev	-61532.84822
PM7_Dipole_Debye	8.50044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	559.52
PM7_COSMO_Volue_cubic_ang	643.97
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	2.954822729655353
OPENEYE_Name	~{N}-[3-fluoro-4-[[7-(2-hydroxy-2-methyl-propoxy)-4-quinolyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide
SMILES	c1ccc(cc1)n2c(=O)c(c(n2C)C)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OCC(C)(C)O
Canonical_SMILES	Fc1cc(ccc1Oc1ccnc2c1ccc(c2)OCC(O)(C)C)NC(=O)c1c(C)n(n(c1=O)c1ccccc1)C
InChI	1/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)
AuxInfo	1/1/N:26,27,28,29,1,2,3,5,6,7,8,4,9,10,13,12,11,30,23,17,16,18,14,21,15,20,19,22,25,24,31,41,32,35,34,33,37,36,38,40,39/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;;;d10;s4;s11s14;d5s6;s7d12;s8d11;s9;s10d14;s12d19;;d22;s22;s22;s23;;;;;s27s28s30;s13d15;s16s24;s23s29s33;s17s25;d24;d25;s31;s19s20;s18s30;s21;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;s30;s30;s35;s38;/rC:11.5024,-5.7836,0;11.0998,-6.699,0;10.9156,-4.9738,0;.8707,-.4993,0;10.1003,-6.8057,0;9.9161,-5.0805,0;5.1925,-2.7646,0;;4.3292,-2.2598,0;3.4805,-.0073,0;.8707,1.5185,0;4.3209,-4.2649,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;9.5034,-5.9971,0;5.1928,-3.7646,0;0,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;3.4488,-3.7652,0;6.9225,-5.7666,0;7.0273,-6.7626,0;7.837,-5.3622,0;6.057,-5.2656,0;5.7255,-7.9322,0;-2.094,-.3633,0;-3.4611,-.0014,0;8.4121,-7.8872,0;-1.732,1.0038,0;-2.5966,.5012,0;2.6125,1.5125,0;8.509,-6.1032,0;8.0065,-6.9731,0;6.0582,-4.2656,0;8.0443,-4.3839,0;5.1904,-5.7646,0;-3.0991,1.3657,0;2.5941,-2.2553,0;-.8675,1.5063,0;2.5815,-4.2629,0;11.9996,-5.7305,0;11.395,-7.1026,0;11.1189,-4.517,0;.8712,-.9993,0;9.899,-7.2634,0;9.6227,-4.6757,0;5.6262,-2.5157,0;-.4326,-.2506,0;4.3312,-1.7598,0;3.9121,-.2597,0;.8707,2.0185,0;4.3211,-4.7649,0;3.9191,1.2491,0;6.0597,-8.3042,0;5.3914,-7.5603,0;5.3536,-8.2664,0;-1.6618,-.1121,0;-2.5263,-.6146,0;-1.8427,-.7956,0;-3.2098,-.4336,0;-3.7124,.4309,0;-3.8934,-.2526,0;8.8691,-7.6844,0;7.955,-8.09,0;8.6149,-8.3442,0;-1.9833,1.436,0;-1.4808,.5715,0;6.4915,-4.0161,0;-3.5991,1.3643,0;
Duplicates	DB16256
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16256.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16256.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16256.sdf