CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109777 (10532)

Formula C₁₄H₁₃Cl₂NO

MW 282.17

InChIKey NFWJEEBVQAMWHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.3448

PSA 32.26

MR 76.9405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.11187

PM7_Total_Energy_ev -2909.98255

PM7_Electronic_Energy_ev -19198.30801

PM7_Dipole_Debye 2.41934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 280.45

PM7_COSMO_Volue_cubic_ang 322.37

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.6855167347981603

OPENEYE_Name 2-[2-(2,6-dichloroanilino)phenyl]ethanol

SMILES c1ccc(c(c1)CCO)Nc2c(cccc2Cl)Cl

Canonical_SMILES OCCc1ccccc1Nc1c(Cl)cccc1Cl

InChI 1/C14H13Cl2NO/c15-11-5-3-6-12(16)14(11)17-13-7-2-1-4-10(13)8-9-18/h1-7,17-18H,8-9H2

InChI_3D 1S/C14H13Cl2NO/c15-11-5-3-6-12(16)14(11)17-13-7-2-1-4-10(13)8-9-18/h1-7,17-18H,8-9H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,13,14,8,11,12,9,10,17,18,15,16/E:(5,6)(11,12)(15,16)/rA:31nCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;s8;s13;s9s10;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.7604,0;3.47,2.995,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;.433,4.0104,0;3.4715,3.495,0;

Duplicates CHEMBL109777

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109777.sdf

Formula	C₁₄H₁₃Cl₂NO
MW	282.17
InChIKey	NFWJEEBVQAMWHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.3448
PSA	32.26
MR	76.9405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.11187
PM7_Total_Energy_ev	-2909.98255
PM7_Electronic_Energy_ev	-19198.30801
PM7_Dipole_Debye	2.41934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	280.45
PM7_COSMO_Volue_cubic_ang	322.37
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.6855167347981603
OPENEYE_Name	2-[2-(2,6-dichloroanilino)phenyl]ethanol
SMILES	c1ccc(c(c1)CCO)Nc2c(cccc2Cl)Cl
Canonical_SMILES	OCCc1ccccc1Nc1c(Cl)cccc1Cl
InChI	1/C14H13Cl2NO/c15-11-5-3-6-12(16)14(11)17-13-7-2-1-4-10(13)8-9-18/h1-7,17-18H,8-9H2
InChI_3D	1S/C14H13Cl2NO/c15-11-5-3-6-12(16)14(11)17-13-7-2-1-4-10(13)8-9-18/h1-7,17-18H,8-9H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,13,14,8,11,12,9,10,17,18,15,16/E:(5,6)(11,12)(15,16)/rA:31nCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;s8;s13;s9s10;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.7604,0;3.47,2.995,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;.433,4.0104,0;3.4715,3.495,0;
Duplicates	CHEMBL109777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109777.sdf