CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183871 (98626)

Formula C₁₄H₁₁ClO₂

MW 246.69

InChIKey BXAARESMPHIJGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 3.75

logP 3.585

PSA 37.3

MR 68.3155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.36511

PM7_Total_Energy_ev -2725.21529

PM7_Electronic_Energy_ev -16884.50399

PM7_Dipole_Debye 4.756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 259.34

PM7_COSMO_Volue_cubic_ang 282.99

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.7368438104448742

OPENEYE_Name (2-chlorophenyl)-(2-hydroxy-5-methyl-phenyl)methanone

SMILES c1ccc(c(c1)C(=O)c2cc(ccc2O)C)Cl

Canonical_SMILES Cc1ccc(c(c1)C(=O)c1ccccc1Cl)O

InChI 1/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3

InChI_3D 1S/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3

AuxInfo 1/0/N:14,1,2,3,6,4,5,7,10,8,9,12,11,13,17,16,15/rA:28nCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d7;s5d9;d6s8;s8s9;s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3855,5.3784,0;3.2561,4.8758,0;-.8675,1.5027,0;1.518,3.8758,0;.8675,1.5027,0;2.3886,3.3732,0;1.5209,4.8758,0;3.262,3.8706,0;0,2.0104,0;2.3856,2.3732,0;.6549,5.3758,0;3.2502,1.8707,0;4.128,3.3706,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.3848,5.8784,0;3.6883,5.1271,0;-1.3012,1.7514,0;1.0847,3.6264,0;.4049,4.9428,0;.9049,5.8089,0;.2219,5.6258,0;4.561,3.6206,0;

Duplicates ChEBI183871

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183871.sdf

Formula	C₁₄H₁₁ClO₂
MW	246.69
InChIKey	BXAARESMPHIJGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	3.75
logP	3.585
PSA	37.3
MR	68.3155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.36511
PM7_Total_Energy_ev	-2725.21529
PM7_Electronic_Energy_ev	-16884.50399
PM7_Dipole_Debye	4.756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	259.34
PM7_COSMO_Volue_cubic_ang	282.99
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.7368438104448742
OPENEYE_Name	(2-chlorophenyl)-(2-hydroxy-5-methyl-phenyl)methanone
SMILES	c1ccc(c(c1)C(=O)c2cc(ccc2O)C)Cl
Canonical_SMILES	Cc1ccc(c(c1)C(=O)c1ccccc1Cl)O
InChI	1/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3
InChI_3D	1S/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3
AuxInfo	1/0/N:14,1,2,3,6,4,5,7,10,8,9,12,11,13,17,16,15/rA:28nCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d7;s5d9;d6s8;s8s9;s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3855,5.3784,0;3.2561,4.8758,0;-.8675,1.5027,0;1.518,3.8758,0;.8675,1.5027,0;2.3886,3.3732,0;1.5209,4.8758,0;3.262,3.8706,0;0,2.0104,0;2.3856,2.3732,0;.6549,5.3758,0;3.2502,1.8707,0;4.128,3.3706,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.3848,5.8784,0;3.6883,5.1271,0;-1.3012,1.7514,0;1.0847,3.6264,0;.4049,4.9428,0;.9049,5.8089,0;.2219,5.6258,0;4.561,3.6206,0;
Duplicates	ChEBI183871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183871.sdf