CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183870 (98625)

Formula C₁₄H₁₁ClO₂

MW 246.69

InChIKey OTCDVKUDWWUJPO-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 -53.55454

PM7_Total_Energy_ev -2725.49022

PM7_Electronic_Energy_ev -16853.60096

PM7_Dipole_Debye 4.51877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 256.23

PM7_COSMO_Volue_cubic_ang 282.95

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.1024675067878644

OPENEYE_Name (2-chlorophenyl)-(2-hydroxy-4-methyl-phenyl)methanone

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2O)C)Cl

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

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

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

AuxInfo 1/0/N:14,1,2,3,6,5,4,7,10,9,8,12,11,13,17,16,15/rA:28nCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4;d3;s5d7;s7d8;d6s9;s8s9;s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;3.242,.1155,0;4.1066,-.3871,0;-.8675,1.5027,0;4.9829,1.1104,0;3.248,1.1207,0;.8675,1.5027,0;4.977,.1053,0;4.1184,1.6232,0;0,2.0104,0;1.735,2.0001,0;5.8393,-.4011,0;1.7379,3.0001,0;4.1243,2.6232,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.8079,-.1326,0;4.1036,-.8871,0;-1.3012,1.7514,0;5.4181,1.3566,0;5.5861,-.8323,0;6.0925,.0301,0;6.2705,-.6543,0;3.6928,2.8758,0;

Duplicates ChEBI183870

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183870.sdf

Formula	C₁₄H₁₁ClO₂
MW	246.69
InChIKey	OTCDVKUDWWUJPO-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	-53.55454
PM7_Total_Energy_ev	-2725.49022
PM7_Electronic_Energy_ev	-16853.60096
PM7_Dipole_Debye	4.51877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	256.23
PM7_COSMO_Volue_cubic_ang	282.95
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.1024675067878644
OPENEYE_Name	(2-chlorophenyl)-(2-hydroxy-4-methyl-phenyl)methanone
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2O)C)Cl
Canonical_SMILES	Cc1ccc(c(c1)O)C(=O)c1ccccc1Cl
InChI	1/C14H11ClO2/c1-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3
InChI_3D	1S/C14H11ClO2/c1-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3
AuxInfo	1/0/N:14,1,2,3,6,5,4,7,10,9,8,12,11,13,17,16,15/rA:28nCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4;d3;s5d7;s7d8;d6s9;s8s9;s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;3.242,.1155,0;4.1066,-.3871,0;-.8675,1.5027,0;4.9829,1.1104,0;3.248,1.1207,0;.8675,1.5027,0;4.977,.1053,0;4.1184,1.6232,0;0,2.0104,0;1.735,2.0001,0;5.8393,-.4011,0;1.7379,3.0001,0;4.1243,2.6232,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.8079,-.1326,0;4.1036,-.8871,0;-1.3012,1.7514,0;5.4181,1.3566,0;5.5861,-.8323,0;6.0925,.0301,0;6.2705,-.6543,0;3.6928,2.8758,0;
Duplicates	ChEBI183870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183870.sdf