CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07152_t0 (6535)

Formula C₁₉H₁₅FN₆O

MW 362.37

InChIKey TYPILNNEZPSNTI-XBXBPLPCNA-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 52.06011

PM7_Total_Energy_ev -4412.60675

PM7_Electronic_Energy_ev -33306.16572

PM7_Dipole_Debye 6.88387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.525

PM7_COSMO_Area_square_ang 361.53

PM7_COSMO_Volue_cubic_ang 410.4

PM7_Electron_Affinity_ev 1.525

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 3.658481623224383

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

SMILES c1cc2c(cc1c3c(nc([nH]3)NC(=O)C)c4ccc(c(n4)C)F)nccn2

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

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/h24-25H

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;s13d16;s14s16;s16s17;d17;s11;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s24;s25;/rC:;.8679,.5078,0;-3.1504,1.1658,0;-2.9427,.1876,0;.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;-2.4109,1.8391,0;-1.9859,-.1205,0;-1.7782,-1.0987,0;-.8653,-1.5069,0;-1.4541,1.531,0;-1.9478,-2.7116,0;-1.7672,-4.4343,0;-.7147,2.2043,0;-.7727,-4.33,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.2367,.5497,0;-2.4475,-1.8436,0;-.9654,-2.5022,0;-2.3548,-3.6251,0;-2.1743,-5.3477,0;-2.6228,2.8164,0;-.4337,.2487,0;.8679,1.0078,0;-3.6263,1.3191,0;-3.3138,-.1474,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-.3781,1.8346,0;-1.0514,2.574,0;-.345,2.5409,0;-.7206,-4.8273,0;-.8248,-3.8327,0;-.2754,-4.2779,0;-.593,-2.8358,0;-2.8521,-3.6772,0;

Duplicates DB07152_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t0.sdf

Formula	C₁₉H₁₅FN₆O
MW	362.37
InChIKey	TYPILNNEZPSNTI-XBXBPLPCNA-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	52.06011
PM7_Total_Energy_ev	-4412.60675
PM7_Electronic_Energy_ev	-33306.16572
PM7_Dipole_Debye	6.88387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.525
PM7_COSMO_Area_square_ang	361.53
PM7_COSMO_Volue_cubic_ang	410.4
PM7_Electron_Affinity_ev	1.525
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	3.658481623224383
OPENEYE_Name	~{N}-[4-(5-fluoro-6-methyl-2-pyridyl)-5-quinoxalin-6-yl-1~{H}-imidazol-2-yl]acetamide
SMILES	c1cc2c(cc1c3c(nc([nH]3)NC(=O)C)c4ccc(c(n4)C)F)nccn2
Canonical_SMILES	CC(=O)Nc1nc(c([nH]1)c1ccc2c(c1)nccn2)c1ccc(c(n1)C)F
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/h24-25H
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;s13d16;s14s16;s16s17;d17;s11;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s24;s25;/rC:;.8679,.5078,0;-3.1504,1.1658,0;-2.9427,.1876,0;.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;-2.4109,1.8391,0;-1.9859,-.1205,0;-1.7782,-1.0987,0;-.8653,-1.5069,0;-1.4541,1.531,0;-1.9478,-2.7116,0;-1.7672,-4.4343,0;-.7147,2.2043,0;-.7727,-4.33,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.2367,.5497,0;-2.4475,-1.8436,0;-.9654,-2.5022,0;-2.3548,-3.6251,0;-2.1743,-5.3477,0;-2.6228,2.8164,0;-.4337,.2487,0;.8679,1.0078,0;-3.6263,1.3191,0;-3.3138,-.1474,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-.3781,1.8346,0;-1.0514,2.574,0;-.345,2.5409,0;-.7206,-4.8273,0;-.8248,-3.8327,0;-.2754,-4.2779,0;-.593,-2.8358,0;-2.8521,-3.6772,0;
Duplicates	DB07152_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07152_t0.sdf