CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14883 (12093)

Formula C₂₉H₂₄FN₇O

MW 505.56

InChIKey AQDWDWAYVBQMAM-HHVDCRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 6.4269

PSA 112.24

MR 146.335

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.49417

PM7_Total_Energy_ev -5948.33473

PM7_Electronic_Energy_ev -56830.28833

PM7_Dipole_Debye 2.7272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 468.72

PM7_COSMO_Volue_cubic_ang 591.08

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.3519294988314723

OPENEYE_Name ~{N}-[5-[3-[7-(3-fluorophenyl)-3~{H}-imidazo[4,5-c]pyridin-2-yl]-1~{H}-indazol-5-yl]-3-pyridyl]-3-methyl-butanamide

SMILES c1cc(cc(c1)F)c2cncc3c2nc([nH]3)c4c5cc(ccc5[nH]n4)c6cc(cnc6)NC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)Nc1cncc(c1)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cncc2c1cccc(c1)F)C

InChI 1/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)/f/h33-34,36H

InChI_3D 1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)

AuxInfo 1/1/N:26,27,1,2,5,3,4,28,8,7,6,9,12,10,11,29,14,15,16,22,21,13,17,19,20,25,18,23,24,38,31,30,36,34,32,35,33,37/E:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;;;s6;s3d6;s2d8;d7s9s14;d10s15;s17;s4d13;s11d18;s7d12;d5s8;s13;s23;;;;s25;s26s27s28;s10d11;d9s12;s18d24;d23;s20s24;s19s33;s21s25;d25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s29;s34;s35;s36;/rC:.6773,-5.4755,0;1.6271,-5.1625,0;0,1.0058,0;.868,1.5137,0;-.0706,-4.8039,0;.868,-.4979,0;-1.7328,-.0037,0;1.0886,-3.513,0;-.8654,-1.5064,0;3.5388,-4.5443,0;4.7008,-3.2543,0;-2.6004,-1.5063,0;1.736,-.0013,0;;1.8365,-4.1846,0;-.8653,-.5012,0;2.7876,-3.8757,0;3.0026,-2.8932,0;1.736,1.0058,0;3.9604,-2.5821,0;-2.6003,-.5011,0;.1313,-3.8192,0;2.6938,-.3126,0;3.0028,-1.2637,0;-3.4641,1.0002,0;-4.6933,2.868,0;-6.0599,2.5041,0;-4.3294,1.5015,0;-5.1946,2.0028,0;4.4954,-4.2336,0;-1.7329,-2.0141,0;2.4109,-2.0784,0;3.2858,.5022,0;3.9606,-1.575,0;2.6938,1.3168,0;-3.4656,.0002,0;-2.5973,1.4989,0;-.6128,-3.1511,0;.5748,-5.9649,0;1.9991,-5.4965,0;-.4337,1.2545,0;.868,2.0137,0;-.5454,-4.9605,0;.8677,-.9979,0;-1.7328,.4963,0;1.1934,-3.0241,0;-.4316,-1.7552,0;3.4363,-5.0337,0;5.1765,-3.1001,0;-3.0341,-1.755,0;-4.2607,2.6174,0;-5.126,3.1187,0;-4.4427,3.3007,0;-5.8093,2.9367,0;-6.4926,2.7547,0;-6.3106,2.0714,0;-4.0787,1.9341,0;-4.58,1.0688,0;-5.4453,1.5701,0;4.3651,-1.2812,0;2.8483,1.7923,0;-3.899,-.2492,0;

Duplicates DB14883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14883.sdf

Formula	C₂₉H₂₄FN₇O
MW	505.56
InChIKey	AQDWDWAYVBQMAM-HHVDCRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	6.4269
PSA	112.24
MR	146.335
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.49417
PM7_Total_Energy_ev	-5948.33473
PM7_Electronic_Energy_ev	-56830.28833
PM7_Dipole_Debye	2.7272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	468.72
PM7_COSMO_Volue_cubic_ang	591.08
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.3519294988314723
OPENEYE_Name	~{N}-[5-[3-[7-(3-fluorophenyl)-3~{H}-imidazo[4,5-c]pyridin-2-yl]-1~{H}-indazol-5-yl]-3-pyridyl]-3-methyl-butanamide
SMILES	c1cc(cc(c1)F)c2cncc3c2nc([nH]3)c4c5cc(ccc5[nH]n4)c6cc(cnc6)NC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)Nc1cncc(c1)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cncc2c1cccc(c1)F)C
InChI	1/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)/f/h33-34,36H
InChI_3D	1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)
AuxInfo	1/1/N:26,27,1,2,5,3,4,28,8,7,6,9,12,10,11,29,14,15,16,22,21,13,17,19,20,25,18,23,24,38,31,30,36,34,32,35,33,37/E:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;;;s6;s3d6;s2d8;d7s9s14;d10s15;s17;s4d13;s11d18;s7d12;d5s8;s13;s23;;;;s25;s26s27s28;s10d11;d9s12;s18d24;d23;s20s24;s19s33;s21s25;d25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s29;s34;s35;s36;/rC:.6773,-5.4755,0;1.6271,-5.1625,0;0,1.0058,0;.868,1.5137,0;-.0706,-4.8039,0;.868,-.4979,0;-1.7328,-.0037,0;1.0886,-3.513,0;-.8654,-1.5064,0;3.5388,-4.5443,0;4.7008,-3.2543,0;-2.6004,-1.5063,0;1.736,-.0013,0;;1.8365,-4.1846,0;-.8653,-.5012,0;2.7876,-3.8757,0;3.0026,-2.8932,0;1.736,1.0058,0;3.9604,-2.5821,0;-2.6003,-.5011,0;.1313,-3.8192,0;2.6938,-.3126,0;3.0028,-1.2637,0;-3.4641,1.0002,0;-4.6933,2.868,0;-6.0599,2.5041,0;-4.3294,1.5015,0;-5.1946,2.0028,0;4.4954,-4.2336,0;-1.7329,-2.0141,0;2.4109,-2.0784,0;3.2858,.5022,0;3.9606,-1.575,0;2.6938,1.3168,0;-3.4656,.0002,0;-2.5973,1.4989,0;-.6128,-3.1511,0;.5748,-5.9649,0;1.9991,-5.4965,0;-.4337,1.2545,0;.868,2.0137,0;-.5454,-4.9605,0;.8677,-.9979,0;-1.7328,.4963,0;1.1934,-3.0241,0;-.4316,-1.7552,0;3.4363,-5.0337,0;5.1765,-3.1001,0;-3.0341,-1.755,0;-4.2607,2.6174,0;-5.126,3.1187,0;-4.4427,3.3007,0;-5.8093,2.9367,0;-6.4926,2.7547,0;-6.3106,2.0714,0;-4.0787,1.9341,0;-4.58,1.0688,0;-5.4453,1.5701,0;4.3651,-1.2812,0;2.8483,1.7923,0;-3.899,-.2492,0;
Duplicates	DB14883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14883.sdf