CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08136_t0 (7692)

Formula C₁₂H₁₁FN₄O₂

MW 262.24

InChIKey CWQKPKYIMQTGJK-RVQYIEHVNA-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 0.86

logP 1.9055

PSA 86.88

MR 67.0726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.99516

PM7_Total_Energy_ev -3423.03885

PM7_Electronic_Energy_ev -20297.54281

PM7_Dipole_Debye 2.73194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 277.73

PM7_COSMO_Volue_cubic_ang 287.85

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.85349346621703

OPENEYE_Name 4-acetamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(ccc1NC(=O)c2c(c[nH]n2)NC(=O)C)F

Canonical_SMILES CC(=O)Nc1c[nH]nc1C(=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/h14-16H

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;d5;s3d4;s7;s9;;s11;d9;s5s13;s6s10;s7s11;d10;d11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s16;/rC:-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;1.0015,0,0;-2.9517,.8996,0;;-4.864,1.5201,0;-.3065,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-.5888,-.8082,0;-1.466,2.2385,0;.8111,-1.8282,0;-5.8152,1.8287,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;1.2949,-.4049,0;-.368,-2.825,0;-1.1763,-2.2361,0;-1.0666,-2.9347,0;1.789,1.1056,0;-1.8964,.102,0;-1.086,-.7553,0;

Duplicates DB08136_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t0.sdf

Formula	C₁₂H₁₁FN₄O₂
MW	262.24
InChIKey	CWQKPKYIMQTGJK-RVQYIEHVNA-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	0.86
logP	1.9055
PSA	86.88
MR	67.0726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.99516
PM7_Total_Energy_ev	-3423.03885
PM7_Electronic_Energy_ev	-20297.54281
PM7_Dipole_Debye	2.73194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	277.73
PM7_COSMO_Volue_cubic_ang	287.85
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.85349346621703
OPENEYE_Name	4-acetamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(ccc1NC(=O)c2c(c[nH]n2)NC(=O)C)F
Canonical_SMILES	CC(=O)Nc1c[nH]nc1C(=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/h14-16H
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;d5;s3d4;s7;s9;;s11;d9;s5s13;s6s10;s7s11;d10;d11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s16;/rC:-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;1.0015,0,0;-2.9517,.8996,0;;-4.864,1.5201,0;-.3065,.9518,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-.5888,-.8082,0;-1.466,2.2385,0;.8111,-1.8282,0;-5.8152,1.8287,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;1.2949,-.4049,0;-.368,-2.825,0;-1.1763,-2.2361,0;-1.0666,-2.9347,0;1.789,1.1056,0;-1.8964,.102,0;-1.086,-.7553,0;
Duplicates	DB08136_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08136_t0.sdf