CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6944_p0 (3156)

Formula C₁₃H₂₁ClN₂

MW 240.78

InChIKey PYCSFZRHAYWHQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.4751

PSA 15.27

MR 72.6547

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.74882

PM7_Total_Energy_ev -2519.70655

PM7_Electronic_Energy_ev -16648.19242

PM7_Dipole_Debye 4.18981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.159

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 296.83

PM7_COSMO_Volue_cubic_ang 315.03

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.159

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.039

PM7_Electronigativity_ev 4.039

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 1.9797962378640777

OPENEYE_Name ~{N}-(3-chloro-4-methyl-phenyl)-~{N}',~{N}'-diethyl-ethane-1,2-diamine

SMILES c1cc(cc(c1C)Cl)NCCN(CC)CC

Canonical_SMILES CCN(CCNc1ccc(c(c1)Cl)C)CC

InChI 1/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3

InChI_3D 1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3

AuxInfo 1/0/N:8,9,7,10,11,1,2,12,13,3,4,5,6,16,14,15/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;s12;s5s12;s10s11s13;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;6.0636,.49,0;4.3359,3.4925,0;5.1983,.9912,0;4.3345,2.4925,0;2.5995,.495,0;3.4663,.9937,0;1.7328,-.0038,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;6.3143,.9226,0;5.813,.0573,0;6.4963,.2393,0;4.8359,3.4917,0;3.836,3.4932,0;4.3367,3.9925,0;5.449,1.4239,0;4.9477,.5586,0;3.8345,2.4932,0;4.8345,2.4917,0;2.3502,.9284,0;2.8489,.0616,0;3.7157,.5604,0;3.2169,1.4271,0;1.7321,-.5038,0;

Duplicates ChEBI6944_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p0.sdf

Formula	C₁₃H₂₁ClN₂
MW	240.78
InChIKey	PYCSFZRHAYWHQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.4751
PSA	15.27
MR	72.6547
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.74882
PM7_Total_Energy_ev	-2519.70655
PM7_Electronic_Energy_ev	-16648.19242
PM7_Dipole_Debye	4.18981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.159
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	296.83
PM7_COSMO_Volue_cubic_ang	315.03
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.159
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.039
PM7_Electronigativity_ev	4.039
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	1.9797962378640777
OPENEYE_Name	~{N}-(3-chloro-4-methyl-phenyl)-~{N}',~{N}'-diethyl-ethane-1,2-diamine
SMILES	c1cc(cc(c1C)Cl)NCCN(CC)CC
Canonical_SMILES	CCN(CCNc1ccc(c(c1)Cl)C)CC
InChI	1/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3
InChI_3D	1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3
AuxInfo	1/0/N:8,9,7,10,11,1,2,12,13,3,4,5,6,16,14,15/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;s12;s5s12;s10s11s13;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;6.0636,.49,0;4.3359,3.4925,0;5.1983,.9912,0;4.3345,2.4925,0;2.5995,.495,0;3.4663,.9937,0;1.7328,-.0038,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;6.3143,.9226,0;5.813,.0573,0;6.4963,.2393,0;4.8359,3.4917,0;3.836,3.4932,0;4.3367,3.9925,0;5.449,1.4239,0;4.9477,.5586,0;3.8345,2.4932,0;4.8345,2.4917,0;2.3502,.9284,0;2.8489,.0616,0;3.7157,.5604,0;3.2169,1.4271,0;1.7321,-.5038,0;
Duplicates	ChEBI6944_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p0.sdf