CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28124 (8041)

Formula C₁₃H₁₂Cl₂N₂

MW 267.16

InChIKey IBOFVQJTBBUKMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.911

PSA 52.04

MR 74.7238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.73742

PM7_Total_Energy_ev -2665.24586

PM7_Electronic_Energy_ev -16581.32466

PM7_Dipole_Debye 4.06171

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 277.71

PM7_COSMO_Volue_cubic_ang 299.17

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.195312206996033

OPENEYE_Name 4-[(4-amino-3-chloro-phenyl)methyl]-2-chloro-aniline

SMILES c1cc(c(cc1Cc2ccc(c(c2)Cl)N)Cl)N

Canonical_SMILES Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N

InChI 1/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

InChI_3D 1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

AuxInfo 1/0/N:1,2,3,4,13,5,6,7,8,11,12,9,10,16,17,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCCCNNClClHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;/rC:;3.4656,-.0075,0;-.8675,.4975,0;4.3331,-.505,0;.8675,1.5027,0;2.5981,-1.5102,0;.8675,.4975,0;2.5981,-.505,0;-.8675,1.5027,0;4.3331,-1.5102,0;0,2.0104,0;3.4656,-2.0179,0;1.7328,-.0038,0;-1.735,2.0001,0;5.2006,-2.0077,0;0,3.0104,0;3.4656,-3.0179,0;0,-.5,0;3.4656,.4925,0;-1.3001,.2469,0;4.7657,-.2544,0;1.3012,1.7514,0;2.1644,-1.7589,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.2021,-2.5077,0;5.6329,-1.7564,0;

Duplicates ChEBI28124

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28124.sdf

Formula	C₁₃H₁₂Cl₂N₂
MW	267.16
InChIKey	IBOFVQJTBBUKMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.911
PSA	52.04
MR	74.7238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.73742
PM7_Total_Energy_ev	-2665.24586
PM7_Electronic_Energy_ev	-16581.32466
PM7_Dipole_Debye	4.06171
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	277.71
PM7_COSMO_Volue_cubic_ang	299.17
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.195312206996033
OPENEYE_Name	4-[(4-amino-3-chloro-phenyl)methyl]-2-chloro-aniline
SMILES	c1cc(c(cc1Cc2ccc(c(c2)Cl)N)Cl)N
Canonical_SMILES	Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N
InChI	1/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
InChI_3D	1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
AuxInfo	1/0/N:1,2,3,4,13,5,6,7,8,11,12,9,10,16,17,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCCCNNClClHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;/rC:;3.4656,-.0075,0;-.8675,.4975,0;4.3331,-.505,0;.8675,1.5027,0;2.5981,-1.5102,0;.8675,.4975,0;2.5981,-.505,0;-.8675,1.5027,0;4.3331,-1.5102,0;0,2.0104,0;3.4656,-2.0179,0;1.7328,-.0038,0;-1.735,2.0001,0;5.2006,-2.0077,0;0,3.0104,0;3.4656,-3.0179,0;0,-.5,0;3.4656,.4925,0;-1.3001,.2469,0;4.7657,-.2544,0;1.3012,1.7514,0;2.1644,-1.7589,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.2021,-2.5077,0;5.6329,-1.7564,0;
Duplicates	ChEBI28124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28124.sdf