CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12381 (10143)

Formula C₃₀H₂₂F₂N₆O₃

MW 552.54

InChIKey QHADVLVFMKEIIP-BJNWTTHINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 5.02

logP 5.8185

PSA 106.83

MR 149.786

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.21887

PM7_Total_Energy_ev -6912.98001

PM7_Electronic_Energy_ev -60618.98316

PM7_Dipole_Debye 8.22643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 527.08

PM7_COSMO_Volue_cubic_ang 613.79

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 3.220985630580357

OPENEYE_Name ~{N}-[3-fluoro-4-[1-methyl-6-(1~{H}-pyrazol-4-yl)indazol-5-yl]oxy-phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxo-pyridine-3-carboxamide

SMILES c1cc(ccc1n2c(ccc(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4cc5cnn(c5cc4c6cn[nH]c6)C)C)F

Canonical_SMILES Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C

InChI 1/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)/f/h33,36H

InChI_3D 1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)

AuxInfo 1/1/N:29,30,24,5,6,3,1,2,23,4,7,9,8,11,12,10,26,13,15,21,18,17,25,14,22,16,19,20,28,27,40,41,32,33,31,36,34,35,38,37,39/E:(4,5)(7,8)(14,15)(33,34)/F:29,30,24,5,6,3,1,2,23,4,7,9,8,12,11,10,26,13,15,21,18,17,25,14,22,16,19,20,28,27,40,41,33,32,31,36,34,35,38,37,39/E:(4,5)(7,8)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;;d7s10;s8;s11d12s14;d8s13;s1d2;s3d9;s4;s7d14;s5d6;s9d19;;s23;d23;d24;s25;s25;s26;;d10;d11;s12s32;s16s30s31;s17s26s27;s18s28;d27;d28;s19s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s29;s29;s29;s30;s30;s30;s33;s36;/rC:-4.0671,-10.1613,0;-4.9455,-8.6651,0;.0113,-3.75,0;.0098,-2.75,0;-4.934,-10.6702,0;-5.8124,-9.174,0;.868,-.4979,0;.868,1.5137,0;-1.7238,-3.7575,0;2.6938,-.3126,0;-1.7803,1.0951,0;-.9764,2.4988,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-4.0773,-9.1613,0;-.8511,-4.2563,0;-.8629,-2.2512,0;;-5.811,-10.1791,0;-1.7341,-2.7524,0;-.8344,-7.2576,0;-.8242,-8.2575,0;-1.7026,-6.7613,0;-1.6911,-8.7664,0;-2.5695,-7.2702,0;-1.7084,-5.7613,0;-1.6809,-9.7664,0;3.0028,2.2678,0;3.2858,.5022,0;-2.4554,1.8334,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.5681,-8.2754,0;-.8453,-5.2563,0;-3.4376,-6.774,0;-2.5773,-5.2664,0;-.8653,-.5012,0;-6.6734,-10.6854,0;-2.6023,-2.2562,0;-3.6319,-10.4075,0;-4.9484,-8.1651,0;.4454,-3.9982,0;.4421,-2.4988,0;-4.9289,-11.1702,0;-6.2464,-8.9259,0;.8677,-.9979,0;.868,2.0137,0;-2.155,-4.0107,0;2.8483,-.7881,0;-1.882,.6056,0;-.6058,2.8345,0;-.4032,-7.0044,0;-.3891,-8.5038,0;-1.1809,-9.7613,0;-2.1809,-9.7715,0;-1.6758,-10.2664,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-2.1611,3.1615,0;-.4109,-5.5038,0;

Duplicates DB12381

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12381.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12381.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12381.sdf

Formula	C₃₀H₂₂F₂N₆O₃
MW	552.54
InChIKey	QHADVLVFMKEIIP-BJNWTTHINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	5.02
logP	5.8185
PSA	106.83
MR	149.786
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.21887
PM7_Total_Energy_ev	-6912.98001
PM7_Electronic_Energy_ev	-60618.98316
PM7_Dipole_Debye	8.22643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	527.08
PM7_COSMO_Volue_cubic_ang	613.79
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	3.220985630580357
OPENEYE_Name	~{N}-[3-fluoro-4-[1-methyl-6-(1~{H}-pyrazol-4-yl)indazol-5-yl]oxy-phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxo-pyridine-3-carboxamide
SMILES	c1cc(ccc1n2c(ccc(c2=O)C(=O)Nc3ccc(c(c3)F)Oc4cc5cnn(c5cc4c6cn[nH]c6)C)C)F
Canonical_SMILES	Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C
InChI	1/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)/f/h33,36H
InChI_3D	1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
AuxInfo	1/1/N:29,30,24,5,6,3,1,2,23,4,7,9,8,11,12,10,26,13,15,21,18,17,25,14,22,16,19,20,28,27,40,41,32,33,31,36,34,35,38,37,39/E:(4,5)(7,8)(14,15)(33,34)/F:29,30,24,5,6,3,1,2,23,4,7,9,8,12,11,10,26,13,15,21,18,17,25,14,22,16,19,20,28,27,40,41,33,32,31,36,34,35,38,37,39/E:(4,5)(7,8)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;;d7s10;s8;s11d12s14;d8s13;s1d2;s3d9;s4;s7d14;s5d6;s9d19;;s23;d23;d24;s25;s25;s26;;d10;d11;s12s32;s16s30s31;s17s26s27;s18s28;d27;d28;s19s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s29;s29;s29;s30;s30;s30;s33;s36;/rC:-4.0671,-10.1613,0;-4.9455,-8.6651,0;.0113,-3.75,0;.0098,-2.75,0;-4.934,-10.6702,0;-5.8124,-9.174,0;.868,-.4979,0;.868,1.5137,0;-1.7238,-3.7575,0;2.6938,-.3126,0;-1.7803,1.0951,0;-.9764,2.4988,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-4.0773,-9.1613,0;-.8511,-4.2563,0;-.8629,-2.2512,0;;-5.811,-10.1791,0;-1.7341,-2.7524,0;-.8344,-7.2576,0;-.8242,-8.2575,0;-1.7026,-6.7613,0;-1.6911,-8.7664,0;-2.5695,-7.2702,0;-1.7084,-5.7613,0;-1.6809,-9.7664,0;3.0028,2.2678,0;3.2858,.5022,0;-2.4554,1.8334,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.5681,-8.2754,0;-.8453,-5.2563,0;-3.4376,-6.774,0;-2.5773,-5.2664,0;-.8653,-.5012,0;-6.6734,-10.6854,0;-2.6023,-2.2562,0;-3.6319,-10.4075,0;-4.9484,-8.1651,0;.4454,-3.9982,0;.4421,-2.4988,0;-4.9289,-11.1702,0;-6.2464,-8.9259,0;.8677,-.9979,0;.868,2.0137,0;-2.155,-4.0107,0;2.8483,-.7881,0;-1.882,.6056,0;-.6058,2.8345,0;-.4032,-7.0044,0;-.3891,-8.5038,0;-1.1809,-9.7613,0;-2.1809,-9.7715,0;-1.6758,-10.2664,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-2.1611,3.1615,0;-.4109,-5.5038,0;
Duplicates	DB12381
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12381.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12381.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12381.sdf