CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25818_p0 (7513)

Formula C₁₂H₁₈Cl₂N₂

MW 261.19

InChIKey PJKCNYLAFQAJDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.1721

PSA 29.26

MR 72.3354

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.74904

PM7_Total_Energy_ev -2623.20084

PM7_Electronic_Energy_ev -17157.5975

PM7_Dipole_Debye 1.90829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.17

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 286.67

PM7_COSMO_Volue_cubic_ang 318.86

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 8.17

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -3.98

PM7_Electronigativity_ev 3.98

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 1.8902625298329356

OPENEYE_Name 4-(2-aminoethyl)-~{N},~{N}-bis(2-chloroethyl)aniline

SMILES c1cc(ccc1CCN)N(CCCl)CCCl

Canonical_SMILES NCCc1ccc(cc1)N(CCCl)CCCl

InChI 1/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2

InChI_3D 1S/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2

AuxInfo 1/0/N:1,2,3,4,7,11,12,8,9,10,5,6,15,16,13,14/E:(1,2)(3,4)(6,7)(9,10)(13,14)/rA:34nCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;;s9;s10;s8;s6s9s10;s11;s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-3,0;0,3.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates ChEBI25818_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p0.sdf

Formula	C₁₂H₁₈Cl₂N₂
MW	261.19
InChIKey	PJKCNYLAFQAJDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.1721
PSA	29.26
MR	72.3354
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.74904
PM7_Total_Energy_ev	-2623.20084
PM7_Electronic_Energy_ev	-17157.5975
PM7_Dipole_Debye	1.90829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.17
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	286.67
PM7_COSMO_Volue_cubic_ang	318.86
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	8.17
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-3.98
PM7_Electronigativity_ev	3.98
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	1.8902625298329356
OPENEYE_Name	4-(2-aminoethyl)-~{N},~{N}-bis(2-chloroethyl)aniline
SMILES	c1cc(ccc1CCN)N(CCCl)CCCl
Canonical_SMILES	NCCc1ccc(cc1)N(CCCl)CCCl
InChI	1/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2
InChI_3D	1S/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2
AuxInfo	1/0/N:1,2,3,4,7,11,12,8,9,10,5,6,15,16,13,14/E:(1,2)(3,4)(6,7)(9,10)(13,14)/rA:34nCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;;s9;s10;s8;s6s9s10;s11;s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-3,0;0,3.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	ChEBI25818_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p0.sdf