CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183473 (98286)

Formula C₁₈H₁₃Cl₃N₂O₂

MW 395.67

InChIKey DHCUVWJIFJLSPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.6762

PSA 44.12

MR 100.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.05907

PM7_Total_Energy_ev -4148.72274

PM7_Electronic_Energy_ev -31399.29123

PM7_Dipole_Debye 1.60153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 357.21

PM7_COSMO_Volue_cubic_ang 426.98

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -5.576

PM7_Electronigativity_ev 5.576

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 3.7280306954436453

OPENEYE_Name ethyl 5-phenyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate

SMILES c1ccc(cc1)c2c(cnn2c3c(cc(cc3Cl)Cl)Cl)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnn(c1c1ccccc1)c1c(Cl)cc(cc1Cl)Cl

InChI 1/C18H13Cl3N2O2/c1-2-25-18(24)13-10-22-23(16(13)11-6-4-3-5-7-11)17-14(20)8-12(19)9-15(17)21/h3-10H,2H2,1H3

InChI_3D 1S/C18H13Cl3N2O2/c1-2-25-18(24)13-10-22-23(16(13)11-6-4-3-5-7-11)17-14(20)8-12(19)9-15(17)21/h3-10H,2H2,1H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,12,10,13,14,15,11,16,23,24,25,19,20,21,22/E:(4,5)(6,7)(8,9)(14,15)(20,21)/rA:38nCCCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s8;;d6s7;s6d11;d7s11;s9d10;s10;;s17;d8;s11s15s19;d16;s16s18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;4.1374,2.7815,0;4.676,1.1321,0;-.3065,.9518,0;2.0284,-1.417,0;;2.9784,1.4902,0;4.8835,2.1157,0;3.1859,2.4738,0;3.7224,.8144,0;1.0015,0,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;5.8336,2.4276,0;2.4427,3.1429,0;3.516,-.164,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;4.2406,3.2708,0;5.0491,.7993,0;-.7821,1.1061,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;

Duplicates ChEBI183473

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183473.sdf

Formula	C₁₈H₁₃Cl₃N₂O₂
MW	395.67
InChIKey	DHCUVWJIFJLSPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.6762
PSA	44.12
MR	100.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.05907
PM7_Total_Energy_ev	-4148.72274
PM7_Electronic_Energy_ev	-31399.29123
PM7_Dipole_Debye	1.60153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	357.21
PM7_COSMO_Volue_cubic_ang	426.98
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-5.576
PM7_Electronigativity_ev	5.576
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	3.7280306954436453
OPENEYE_Name	ethyl 5-phenyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
SMILES	c1ccc(cc1)c2c(cnn2c3c(cc(cc3Cl)Cl)Cl)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnn(c1c1ccccc1)c1c(Cl)cc(cc1Cl)Cl
InChI	1/C18H13Cl3N2O2/c1-2-25-18(24)13-10-22-23(16(13)11-6-4-3-5-7-11)17-14(20)8-12(19)9-15(17)21/h3-10H,2H2,1H3
InChI_3D	1S/C18H13Cl3N2O2/c1-2-25-18(24)13-10-22-23(16(13)11-6-4-3-5-7-11)17-14(20)8-12(19)9-15(17)21/h3-10H,2H2,1H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,12,10,13,14,15,11,16,23,24,25,19,20,21,22/E:(4,5)(6,7)(8,9)(14,15)(20,21)/rA:38nCCCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s8;;d6s7;s6d11;d7s11;s9d10;s10;;s17;d8;s11s15s19;d16;s16s18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;4.1374,2.7815,0;4.676,1.1321,0;-.3065,.9518,0;2.0284,-1.417,0;;2.9784,1.4902,0;4.8835,2.1157,0;3.1859,2.4738,0;3.7224,.8144,0;1.0015,0,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;5.8336,2.4276,0;2.4427,3.1429,0;3.516,-.164,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;4.2406,3.2708,0;5.0491,.7993,0;-.7821,1.1061,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;
Duplicates	ChEBI183473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183473.sdf