CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190626_t0 (104557)

Formula C₁₃H₁₁ClN₂O

MW 246.7

InChIKey GCAVNCINXJNLED-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.73

PSA 58.61

MR 69.7239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.72244

PM7_Total_Energy_ev -2678.16761

PM7_Electronic_Energy_ev -16788.66828

PM7_Dipole_Debye 2.69692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 260.51

PM7_COSMO_Volue_cubic_ang 282.77

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.663212895984036

OPENEYE_Name (2-amino-5-chloro-phenyl)-phenyl-methanone oxime

SMILES c1ccc(cc1)C(=NO)c2cc(ccc2N)Cl

Canonical_SMILES O/N=C(/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/h1-8,17H,15H2

InChI_3D 1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2/b16-13+

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:28nCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;w13;s11;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,5.7642,0;-2.6026,5.2629,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2604,0;-2.61,4.2578,0;0,3.7604,0;.866,4.2604,0;-.0007,5.7592,0;1.7321,3.7604,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,6.2642,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.4319,5.5085,0;0,6.2592,0;2.1651,4.0104,0;

Duplicates ChEBI190626_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t0.sdf

Formula	C₁₃H₁₁ClN₂O
MW	246.7
InChIKey	GCAVNCINXJNLED-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.73
PSA	58.61
MR	69.7239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.72244
PM7_Total_Energy_ev	-2678.16761
PM7_Electronic_Energy_ev	-16788.66828
PM7_Dipole_Debye	2.69692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	260.51
PM7_COSMO_Volue_cubic_ang	282.77
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.663212895984036
OPENEYE_Name	(2-amino-5-chloro-phenyl)-phenyl-methanone oxime
SMILES	c1ccc(cc1)C(=NO)c2cc(ccc2N)Cl
Canonical_SMILES	O/N=C(/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/h1-8,17H,15H2
InChI_3D	1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2/b16-13+
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:28nCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;w13;s11;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,5.7642,0;-2.6026,5.2629,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2604,0;-2.61,4.2578,0;0,3.7604,0;.866,4.2604,0;-.0007,5.7592,0;1.7321,3.7604,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,6.2642,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.4319,5.5085,0;0,6.2592,0;2.1651,4.0104,0;
Duplicates	ChEBI190626_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190626_t0.sdf