CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34629_p0 (11124)

Formula C₁₀H₁₃ClN₂

MW 196.68

InChIKey STUSTWKEFDQFFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.8698

PSA 15.6

MR 58.137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.19434

PM7_Total_Energy_ev -2042.53886

PM7_Electronic_Energy_ev -11693.04337

PM7_Dipole_Debye 5.99645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 237.15

PM7_COSMO_Volue_cubic_ang 246.46

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.1364654545454544

OPENEYE_Name ~{N}'-(4-chloro-2-methyl-phenyl)-~{N},~{N}-dimethyl-formamidine

SMILES c1cc(cc(c1N=CN(C)C)C)Cl

Canonical_SMILES CN(/C=N/c1ccc(cc1C)Cl)C

InChI 1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3

InChI_3D 1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+

AuxInfo 1/0/N:8,9,10,2,1,3,7,4,6,5,13,11,12/E:(2,3)/rA:26nCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s5w7;s7s9s10;s6;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;0,-3,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;

Duplicates ChEBI34629_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p0.sdf

Formula	C₁₀H₁₃ClN₂
MW	196.68
InChIKey	STUSTWKEFDQFFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.8698
PSA	15.6
MR	58.137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.19434
PM7_Total_Energy_ev	-2042.53886
PM7_Electronic_Energy_ev	-11693.04337
PM7_Dipole_Debye	5.99645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	237.15
PM7_COSMO_Volue_cubic_ang	246.46
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.1364654545454544
OPENEYE_Name	~{N}'-(4-chloro-2-methyl-phenyl)-~{N},~{N}-dimethyl-formamidine
SMILES	c1cc(cc(c1N=CN(C)C)C)Cl
Canonical_SMILES	CN(/C=N/c1ccc(cc1C)Cl)C
InChI	1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3
InChI_3D	1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
AuxInfo	1/0/N:8,9,10,2,1,3,7,4,6,5,13,11,12/E:(2,3)/rA:26nCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s5w7;s7s9s10;s6;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;0,-3,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;
Duplicates	ChEBI34629_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p0.sdf