CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4302_t0 (1681)

Formula C₁₂H₁₀Cl₂N₂O₂

MW 285.13

InChIKey XMSHRLOQLUNKSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.9719

PSA 55.12

MR 70.3725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.42943

PM7_Total_Energy_ev -3104.76577

PM7_Electronic_Energy_ev -19582.43383

PM7_Dipole_Debye 2.304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 270.62

PM7_COSMO_Volue_cubic_ang 302.75

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 3.1907049405306496

OPENEYE_Name (2,4-dichlorophenyl)-(5-hydroxy-1,3-dimethyl-pyrazol-4-yl)methanone

SMILES c1cc(cc(c1C(=O)c2c(nn(c2O)C)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)c1c(C)nn(c1O)C

InChI 1/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3

InChI_3D 1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3

AuxInfo 1/0/N:11,12,2,1,3,8,6,4,7,5,10,9,17,18,13,14,15,16/rA:28nCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;;s1;;s2d3;s3d4;s5;d5;s4s5;s8;;d8;s9s12s13;d10;s9;s6;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s16;/rC:1.1207,-2.5113,0;1.5263,-3.4254,0;-.0577,-4.1337,0;.1208,-2.4079,0;;.9422,-4.2371,0;-.4734,-3.2185,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;1.5883,-.8097,0;1.3517,-5.1494,0;-1.4681,-3.1156,0;1.4145,-2.1068,0;2.0236,-3.4769,0;-.3497,-4.5395,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.0856,-.7581,0;

Duplicates ChEBI4302_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t0.sdf

Formula	C₁₂H₁₀Cl₂N₂O₂
MW	285.13
InChIKey	XMSHRLOQLUNKSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.9719
PSA	55.12
MR	70.3725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.42943
PM7_Total_Energy_ev	-3104.76577
PM7_Electronic_Energy_ev	-19582.43383
PM7_Dipole_Debye	2.304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	270.62
PM7_COSMO_Volue_cubic_ang	302.75
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	3.1907049405306496
OPENEYE_Name	(2,4-dichlorophenyl)-(5-hydroxy-1,3-dimethyl-pyrazol-4-yl)methanone
SMILES	c1cc(cc(c1C(=O)c2c(nn(c2O)C)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)c1c(C)nn(c1O)C
InChI	1/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3
InChI_3D	1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3
AuxInfo	1/0/N:11,12,2,1,3,8,6,4,7,5,10,9,17,18,13,14,15,16/rA:28nCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;;s1;;s2d3;s3d4;s5;d5;s4s5;s8;;d8;s9s12s13;d10;s9;s6;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s16;/rC:1.1207,-2.5113,0;1.5263,-3.4254,0;-.0577,-4.1337,0;.1208,-2.4079,0;;.9422,-4.2371,0;-.4734,-3.2185,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;1.5883,-.8097,0;1.3517,-5.1494,0;-1.4681,-3.1156,0;1.4145,-2.1068,0;2.0236,-3.4769,0;-.3497,-4.5395,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.0856,-.7581,0;
Duplicates	ChEBI4302_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t0.sdf