CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07152_t1 (6536)

Formula C₁₉H₁₅FN₆O

MW 362.37

InChIKey TYPILNNEZPSNTI-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.5608

PSA 96.45

MR 99.5874

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.81694

PM7_Total_Energy_ev -4413.01903

PM7_Electronic_Energy_ev -33443.5112

PM7_Dipole_Debye 4.49304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 358.79

PM7_COSMO_Volue_cubic_ang 407.63

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.3751678173127986

OPENEYE_Name ~{N}-[5-(5-fluoro-6-methyl-2-pyridyl)-4-quinoxalin-6-yl-1~{H}-imidazol-2-yl]acetamide

SMILES c1cc2c(cc1c3c([nH]c(n3)NC(=O)C)c4ccc(c(n4)C)F)nccn2

Canonical_SMILES CC(=O)Nc1nc(c([nH]1)c1ccc(c(n1)C)F)c1ccc2c(c1)nccn2

InChI 1/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)/f/h24,26H

InChI_3D 1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)

AuxInfo 1/1/N:18,19,1,3,2,4,6,7,5,15,17,8,11,9,12,10,14,13,16,27,20,21,22,25,24,23,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHH/rB:d1;;d3;;;d6;s1d5;s2;s5s9;s3;s4;s12;s8d13;d11;;;s15;s17;s6d9;s7d10;d12s15;s13s16;s14d16;s16s17;d17;s11;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s23;s25;/rC:;.8679,.5078,0;-3.8011,.7859,0;-3.5934,-.1923,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.0617,1.4592,0;-2.6366,-.5004,0;-2.429,-1.4786,0;-1.5143,-1.8829,0;-2.1049,1.1511,0;-2.5981,-3.0894,0;-3.9979,-4.1094,0;-1.3655,1.8244,0;-4.4034,-5.0235,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.8875,.1697,0;-3.1008,-2.2197,0;-1.6189,-2.8788,0;-3.0036,-4.0035,0;-4.5869,-3.3012,0;-3.2736,2.4365,0;-.4337,.2487,0;.8679,1.0078,0;-4.2771,.9391,0;-3.9646,-.5273,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.0288,1.4547,0;-1.7021,2.1941,0;-.9958,2.161,0;-4.8604,-4.8208,0;-3.9463,-5.2263,0;-4.6061,-5.4806,0;-3.5979,-2.1667,0;-2.7091,-4.4076,0;

Duplicates DB07152_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t1.sdf

Formula	C₁₉H₁₅FN₆O
MW	362.37
InChIKey	TYPILNNEZPSNTI-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.5608
PSA	96.45
MR	99.5874
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.81694
PM7_Total_Energy_ev	-4413.01903
PM7_Electronic_Energy_ev	-33443.5112
PM7_Dipole_Debye	4.49304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	358.79
PM7_COSMO_Volue_cubic_ang	407.63
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.3751678173127986
OPENEYE_Name	~{N}-[5-(5-fluoro-6-methyl-2-pyridyl)-4-quinoxalin-6-yl-1~{H}-imidazol-2-yl]acetamide
SMILES	c1cc2c(cc1c3c([nH]c(n3)NC(=O)C)c4ccc(c(n4)C)F)nccn2
Canonical_SMILES	CC(=O)Nc1nc(c([nH]1)c1ccc(c(n1)C)F)c1ccc2c(c1)nccn2
InChI	1/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)/f/h24,26H
InChI_3D	1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
AuxInfo	1/1/N:18,19,1,3,2,4,6,7,5,15,17,8,11,9,12,10,14,13,16,27,20,21,22,25,24,23,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHH/rB:d1;;d3;;;d6;s1d5;s2;s5s9;s3;s4;s12;s8d13;d11;;;s15;s17;s6d9;s7d10;d12s15;s13s16;s14d16;s16s17;d17;s11;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s23;s25;/rC:;.8679,.5078,0;-3.8011,.7859,0;-3.5934,-.1923,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.0617,1.4592,0;-2.6366,-.5004,0;-2.429,-1.4786,0;-1.5143,-1.8829,0;-2.1049,1.1511,0;-2.5981,-3.0894,0;-3.9979,-4.1094,0;-1.3655,1.8244,0;-4.4034,-5.0235,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.8875,.1697,0;-3.1008,-2.2197,0;-1.6189,-2.8788,0;-3.0036,-4.0035,0;-4.5869,-3.3012,0;-3.2736,2.4365,0;-.4337,.2487,0;.8679,1.0078,0;-4.2771,.9391,0;-3.9646,-.5273,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.0288,1.4547,0;-1.7021,2.1941,0;-.9958,2.161,0;-4.8604,-4.8208,0;-3.9463,-5.2263,0;-4.6061,-5.4806,0;-3.5979,-2.1667,0;-2.7091,-4.4076,0;
Duplicates	DB07152_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t1.sdf