CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08136_t1 (7693)

Formula C₁₂H₁₁FN₄O₂

MW 262.24

InChIKey CWQKPKYIMQTGJK-TXSGWPFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.9055

PSA 86.88

MR 67.0726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.0524

PM7_Total_Energy_ev -3422.83957

PM7_Electronic_Energy_ev -20359.50126

PM7_Dipole_Debye 2.69104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 278.11

PM7_COSMO_Volue_cubic_ang 289.89

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.1313718135469775

OPENEYE_Name 4-acetamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-5-carboxamide

SMILES c1cc(ccc1NC(=O)c2c(cn[nH]2)NC(=O)C)F

Canonical_SMILES CC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(cc1)F

InChI 1/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)/f/h15-17H

InChI_3D 1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)

AuxInfo 1/1/N:12,3,4,1,2,5,11,8,6,7,9,10,19,14,16,15,13,18,17/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNOOFHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d7;s9;;s11;s9;d5s13;s6s10;s7s11;d10;d11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s15;s16;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;-.3065,.9518,0;3.1698,-1.5161,0;;4.3495,-3.144,0;1.0015,0,0;1.5883,-.8097,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;-.5888,-.8082,0;1.1805,-1.7228,0;-1.9888,.2117,0;4.9363,-3.9537,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.7821,1.1061,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;-2.5762,-1.2162,0;1.789,1.1056,0;2.7869,-.2499,0;-.3861,-1.2653,0;

Duplicates DB08136_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t1.sdf

Formula	C₁₂H₁₁FN₄O₂
MW	262.24
InChIKey	CWQKPKYIMQTGJK-TXSGWPFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.9055
PSA	86.88
MR	67.0726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.0524
PM7_Total_Energy_ev	-3422.83957
PM7_Electronic_Energy_ev	-20359.50126
PM7_Dipole_Debye	2.69104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	278.11
PM7_COSMO_Volue_cubic_ang	289.89
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.1313718135469775
OPENEYE_Name	4-acetamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(ccc1NC(=O)c2c(cn[nH]2)NC(=O)C)F
Canonical_SMILES	CC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(cc1)F
InChI	1/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)/f/h15-17H
InChI_3D	1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
AuxInfo	1/1/N:12,3,4,1,2,5,11,8,6,7,9,10,19,14,16,15,13,18,17/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNOOFHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d7;s9;;s11;s9;d5s13;s6s10;s7s11;d10;d11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s15;s16;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;-.3065,.9518,0;3.1698,-1.5161,0;;4.3495,-3.144,0;1.0015,0,0;1.5883,-.8097,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;-.5888,-.8082,0;1.1805,-1.7228,0;-1.9888,.2117,0;4.9363,-3.9537,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.7821,1.1061,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;-2.5762,-1.2162,0;1.789,1.1056,0;2.7869,-.2499,0;-.3861,-1.2653,0;
Duplicates	DB08136_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t1.sdf