CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25818_p7 (7514)

Formula C₁₂H₁₉Cl₂N₂

MW 262.2

InChIKey PJKCNYLAFQAJDD-UDJVFVJNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 1.755

PSA 30.88

MR 73.5931

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.58928

PM7_Total_Energy_ev -2630.17666

PM7_Electronic_Energy_ev -17462.29996

PM7_Dipole_Debye 26.55794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.735

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 288.71

PM7_COSMO_Volue_cubic_ang 321.37

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 10.735

PM7_Energy_Gap_ev 6.932

PM7_Global_Hardness_ev 3.466

PM7_Global_Softness_ev 0.28851702250432776

PM7_Chemical_Potential_ev -7.269

PM7_Electronigativity_ev 7.269

PM7_Back_Donation_Energy_ev -0.8665

PM7_Electrophilicity_ev 7.622383294864397

OPENEYE_Name 2-[4-[bis(2-chloroethyl)amino]phenyl]ethylammonium

SMILES c1cc(ccc1CC[NH3+])N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CC[NH3+])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/p+1/fC12H19Cl2N2/h15H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCN+NClClHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;-2,-1.75,0;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;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-.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;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates ChEBI25818_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p7.sdf

Formula	C₁₂H₁₉Cl₂N₂
MW	262.2
InChIKey	PJKCNYLAFQAJDD-UDJVFVJNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	1.755
PSA	30.88
MR	73.5931
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.58928
PM7_Total_Energy_ev	-2630.17666
PM7_Electronic_Energy_ev	-17462.29996
PM7_Dipole_Debye	26.55794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.735
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	288.71
PM7_COSMO_Volue_cubic_ang	321.37
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	10.735
PM7_Energy_Gap_ev	6.932
PM7_Global_Hardness_ev	3.466
PM7_Global_Softness_ev	0.28851702250432776
PM7_Chemical_Potential_ev	-7.269
PM7_Electronigativity_ev	7.269
PM7_Back_Donation_Energy_ev	-0.8665
PM7_Electrophilicity_ev	7.622383294864397
OPENEYE_Name	2-[4-[bis(2-chloroethyl)amino]phenyl]ethylammonium
SMILES	c1cc(ccc1CC[NH3+])N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CC[NH3+])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/p+1/fC12H19Cl2N2/h15H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCN+NClClHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;-2,-1.75,0;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;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-.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;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	ChEBI25818_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25818_p7.sdf