CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39286_s0 (12699)

Formula C₁₀H₈Cl₂O₂

MW 231.08

InChIKey YCXKWZHLCOEWAG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.5866

PSA 37.3

MR 54.9998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.24126

PM7_Total_Energy_ev -2459.72787

PM7_Electronic_Energy_ev -13585.66126

PM7_Dipole_Debye 3.01573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 222.89

PM7_COSMO_Volue_cubic_ang 249.72

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 2.836235088536813

OPENEYE_Name (1~{S})-2,2-dichloro-1-phenyl-cyclopropanecarboxylic acid

SMILES c1ccc(cc1)C2(CC2(Cl)Cl)C(=O)O

Canonical_SMILES OC(=O)[C@]1(CC1(Cl)Cl)c1ccccc1

InChI 1/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,13,14,11,12/E:(2,3)(4,5)(11,12)(13,14)/F:1,2,3,4,5,8,6,7,9,10,13,14,12,11/E:(2,3)(4,5)(11,12)/rA:22cCCCCCCCCCCOOClClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s8s9;d7;s7;s10;s10;s1;s2;s3;s4;s5;s8;s8;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7235,4.0637,0;-.9849,3.9337,0;0,3.7604,0;-.342,4.7021,0;2.366,3.2974,0;2.0659,5.0032,0;-.9853,5.4677,0;.524,5.2021,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1555,3.4637,0;-1.4182,4.1832,0;2.5583,5.0899,0;

Duplicates ChEBI39286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39286_s0.sdf

Formula	C₁₀H₈Cl₂O₂
MW	231.08
InChIKey	YCXKWZHLCOEWAG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.5866
PSA	37.3
MR	54.9998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.24126
PM7_Total_Energy_ev	-2459.72787
PM7_Electronic_Energy_ev	-13585.66126
PM7_Dipole_Debye	3.01573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	222.89
PM7_COSMO_Volue_cubic_ang	249.72
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	2.836235088536813
OPENEYE_Name	(1~{S})-2,2-dichloro-1-phenyl-cyclopropanecarboxylic acid
SMILES	c1ccc(cc1)C2(CC2(Cl)Cl)C(=O)O
Canonical_SMILES	OC(=O)[C@]1(CC1(Cl)Cl)c1ccccc1
InChI	1/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,13,14,11,12/E:(2,3)(4,5)(11,12)(13,14)/F:1,2,3,4,5,8,6,7,9,10,13,14,12,11/E:(2,3)(4,5)(11,12)/rA:22cCCCCCCCCCCOOClClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s8s9;d7;s7;s10;s10;s1;s2;s3;s4;s5;s8;s8;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7235,4.0637,0;-.9849,3.9337,0;0,3.7604,0;-.342,4.7021,0;2.366,3.2974,0;2.0659,5.0032,0;-.9853,5.4677,0;.524,5.2021,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1555,3.4637,0;-1.4182,4.1832,0;2.5583,5.0899,0;
Duplicates	ChEBI39286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39286_s0.sdf