CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194807_t1 (107993)

Formula C₁₀H₉FN₂O

MW 192.19

InChIKey PZMCDQXCAWCZMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.6131

PSA 37.79

MR 51.3137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.91825

PM7_Total_Energy_ev -2481.51852

PM7_Electronic_Energy_ev -12995.4967

PM7_Dipole_Debye 5.9934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 214.81

PM7_COSMO_Volue_cubic_ang 220.12

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.632903728792872

OPENEYE_Name 2-(4-fluorophenyl)-5-methyl-1~{H}-pyrazol-3-one

SMILES c1cc(ccc1n2c(=O)cc([nH]2)C)F

Canonical_SMILES Fc1ccc(cc1)n1[nH]c(cc1=O)C

InChI 1/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-6,12H,1H3

InChI_3D 1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-6,12H,1H3

AuxInfo 1/0/N:10,3,4,1,2,9,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;s7;s7;s5s8s11;d8;s6;s1;s2;s3;s4;s9;s10;s10;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates ChEBI194807_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t1.sdf

Formula	C₁₀H₉FN₂O
MW	192.19
InChIKey	PZMCDQXCAWCZMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.6131
PSA	37.79
MR	51.3137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.91825
PM7_Total_Energy_ev	-2481.51852
PM7_Electronic_Energy_ev	-12995.4967
PM7_Dipole_Debye	5.9934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	214.81
PM7_COSMO_Volue_cubic_ang	220.12
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.632903728792872
OPENEYE_Name	2-(4-fluorophenyl)-5-methyl-1~{H}-pyrazol-3-one
SMILES	c1cc(ccc1n2c(=O)cc([nH]2)C)F
Canonical_SMILES	Fc1ccc(cc1)n1[nH]c(cc1=O)C
InChI	1/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-6,12H,1H3
InChI_3D	1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-6,12H,1H3
AuxInfo	1/0/N:10,3,4,1,2,9,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;s7;s7;s5s8s11;d8;s6;s1;s2;s3;s4;s9;s10;s10;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	ChEBI194807_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t1.sdf