CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190626_t1 (104558)

Formula C₁₃H₁₁ClN₂O

MW 246.7

InChIKey MUEZWNWWQORDQS-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 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.3592

PSA 55.45

MR 70.0474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.11119

PM7_Total_Energy_ev -2677.15902

PM7_Electronic_Energy_ev -16769.24994

PM7_Dipole_Debye 4.23324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 258.19

PM7_COSMO_Volue_cubic_ang 287.65

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.9196232623099907

OPENEYE_Name 4-chloro-2-[(~{S})-nitroso(phenyl)methyl]aniline

SMILES c1ccc(cc1)C(c2cc(ccc2N)Cl)N=O

Canonical_SMILES O=N[C@H](c1cc(Cl)ccc1N)c1ccccc1

InChI 1/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,13H,15H2

InChI_3D 1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,13H,15H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,12,10,11,13,17,15,14,16/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;s13;s11;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,6.2617,0;.0001,6.7656,0;.8698,5.2643,0;0,2.0104,0;0,4.7604,0;-.8653,5.2617,0;.8743,6.2694,0;0,3.0104,0;1,3.0104,0;-1.7306,4.7604,0;1.5,3.8764,0;1.7396,6.7707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,6.5104,0;-.0021,7.2656,0;1.3024,5.0136,0;-.5,3.0104,0;-1.7299,4.2604,0;-2.164,5.0098,0;

Duplicates ChEBI190626_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t1.sdf

Formula	C₁₃H₁₁ClN₂O
MW	246.7
InChIKey	MUEZWNWWQORDQS-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	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.3592
PSA	55.45
MR	70.0474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.11119
PM7_Total_Energy_ev	-2677.15902
PM7_Electronic_Energy_ev	-16769.24994
PM7_Dipole_Debye	4.23324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	258.19
PM7_COSMO_Volue_cubic_ang	287.65
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.9196232623099907
OPENEYE_Name	4-chloro-2-[(~{S})-nitroso(phenyl)methyl]aniline
SMILES	c1ccc(cc1)C(c2cc(ccc2N)Cl)N=O
Canonical_SMILES	O=N[C@H](c1cc(Cl)ccc1N)c1ccccc1
InChI	1/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,13H,15H2
InChI_3D	1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,13H,15H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,12,10,11,13,17,15,14,16/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;s13;s11;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,6.2617,0;.0001,6.7656,0;.8698,5.2643,0;0,2.0104,0;0,4.7604,0;-.8653,5.2617,0;.8743,6.2694,0;0,3.0104,0;1,3.0104,0;-1.7306,4.7604,0;1.5,3.8764,0;1.7396,6.7707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,6.5104,0;-.0021,7.2656,0;1.3024,5.0136,0;-.5,3.0104,0;-1.7299,4.2604,0;-2.164,5.0098,0;
Duplicates	ChEBI190626_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t1.sdf