CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195733_t1 (2538464)

Formula C₁₀H₆ClN₂O₃

MW 237.62

InChIKey BTUDGWWRQVTVDT-DBWLICEONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.5172

PSA 75.09

MR 58.359

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.10372

PM7_Total_Energy_ev -2835.11827

PM7_Electronic_Energy_ev -15318.02758

PM7_Dipole_Debye 15.69805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.77

PM7_LUMO_Energy_ev 1.81

PM7_COSMO_Area_square_ang 238.09

PM7_COSMO_Volue_cubic_ang 246.69

PM7_Electron_Affinity_ev -1.81

PM7_Ionization_Energy_ev 5.77

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -1.98

PM7_Electronigativity_ev 1.98

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 0.517203166226913

OPENEYE_Name 2-(4-chlorophenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate

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

Canonical_SMILES Clc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O

InChI 1/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)/p-1/fC10H6ClN2O3/q-1

InChI_3D 1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9,10,16,11,12,14,13,15/E:(1,2)(3,4)(15,16)/F:m/E:m/rA:22nCCCCCCCCCCNNOOO-ClHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;s8;s6s9s11;d10;d9;s10;s7;s1;s2;s3;s4;s5;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;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;.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;1.789,1.1056,0;

Duplicates CHEMBL5195733_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t1.sdf

Formula	C₁₀H₆ClN₂O₃
MW	237.62
InChIKey	BTUDGWWRQVTVDT-DBWLICEONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.5172
PSA	75.09
MR	58.359
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.10372
PM7_Total_Energy_ev	-2835.11827
PM7_Electronic_Energy_ev	-15318.02758
PM7_Dipole_Debye	15.69805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.77
PM7_LUMO_Energy_ev	1.81
PM7_COSMO_Area_square_ang	238.09
PM7_COSMO_Volue_cubic_ang	246.69
PM7_Electron_Affinity_ev	-1.81
PM7_Ionization_Energy_ev	5.77
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-1.98
PM7_Electronigativity_ev	1.98
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	0.517203166226913
OPENEYE_Name	2-(4-chlorophenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1n2c(=O)cc([nH]2)C(=O)[O-])Cl
Canonical_SMILES	Clc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
InChI	1/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)/p-1/fC10H6ClN2O3/q-1
InChI_3D	1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9,10,16,11,12,14,13,15/E:(1,2)(3,4)(15,16)/F:m/E:m/rA:22nCCCCCCCCCCNNOOO-ClHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;s8;s6s9s11;d10;d9;s10;s7;s1;s2;s3;s4;s5;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;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;.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;1.789,1.1056,0;
Duplicates	CHEMBL5195733_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195733_t1.sdf