CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4302_t1 (1682)

Formula C₁₂H₁₀Cl₂N₂O₂

MW 285.13

InChIKey FRFLVNQIJSMVHI-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.5596

PSA 54.86

MR 71.1752

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.14486

PM7_Total_Energy_ev -3104.46562

PM7_Electronic_Energy_ev -19630.71616

PM7_Dipole_Debye 7.80261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 272.52

PM7_COSMO_Volue_cubic_ang 303.65

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.709783479757806

OPENEYE_Name 4-(2,4-dichlorobenzoyl)-2,5-dimethyl-1~{H}-pyrazol-3-one

SMILES c1cc(cc(c1C(=O)c2c([nH]n(c2=O)C)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)c1c(C)[nH]n(c1=O)C

InChI 1/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,15H,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/h3-5,15H,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;d5;s5;s4s5;s8;;s8;s9s12s13;d10;d9;s6;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;/rC:-2.734,.297,0;-3.7284,.4029,0;-3.917,-1.322,0;-2.329,-.623,0;;-4.3219,-.4019,0;-2.9185,-1.4372,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-5.3159,-.2917,0;-2.5157,-2.3525,0;-2.4389,.7007,0;-3.9298,.8605,0;-4.2138,-1.7243,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;1.789,1.1056,0;

Duplicates ChEBI4302_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t1.sdf

Formula	C₁₂H₁₀Cl₂N₂O₂
MW	285.13
InChIKey	FRFLVNQIJSMVHI-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.5596
PSA	54.86
MR	71.1752
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.14486
PM7_Total_Energy_ev	-3104.46562
PM7_Electronic_Energy_ev	-19630.71616
PM7_Dipole_Debye	7.80261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	272.52
PM7_COSMO_Volue_cubic_ang	303.65
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.709783479757806
OPENEYE_Name	4-(2,4-dichlorobenzoyl)-2,5-dimethyl-1~{H}-pyrazol-3-one
SMILES	c1cc(cc(c1C(=O)c2c([nH]n(c2=O)C)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)c1c(C)[nH]n(c1=O)C
InChI	1/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,15H,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/h3-5,15H,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;d5;s5;s4s5;s8;;s8;s9s12s13;d10;d9;s6;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;/rC:-2.734,.297,0;-3.7284,.4029,0;-3.917,-1.322,0;-2.329,-.623,0;;-4.3219,-.4019,0;-2.9185,-1.4372,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-5.3159,-.2917,0;-2.5157,-2.3525,0;-2.4389,.7007,0;-3.9298,.8605,0;-4.2138,-1.7243,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;1.789,1.1056,0;
Duplicates	ChEBI4302_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4302_t1.sdf