CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101837 (1974)

Formula C₁₈H₁₅Cl₂N

MW 316.23

InChIKey JHUNNTRFSMUUBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.8742

PSA 12.03

MR 92.5677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.02326

PM7_Total_Energy_ev -3132.99726

PM7_Electronic_Energy_ev -22150.77577

PM7_Dipole_Debye 2.19238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.862

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 326.51

PM7_COSMO_Volue_cubic_ang 366.01

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 7.862

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 2.661077263709792

OPENEYE_Name ~{N}-[2-(2,4-dichlorophenyl)ethyl]naphthalen-1-amine

SMILES c1ccc2c(c1)cccc2NCCc3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)CCNc1cccc2c1cccc2

InChI 1/C18H15Cl2N/c19-15-9-8-14(17(20)12-15)10-11-21-18-7-3-5-13-4-1-2-6-16(13)18/h1-9,12,21H,10-11H2

InChI_3D 1S/C18H15Cl2N/c19-15-9-8-14(17(20)12-15)10-11-21-18-7-3-5-13-4-1-2-6-16(13)18/h1-9,12,21H,10-11H2

AuxInfo 1/0/N:1,2,3,4,6,5,8,7,9,17,18,10,11,13,15,12,16,14,20,21,19/rA:36nCCCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;d8s12;s9d10;s10d13;s13;s17;s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.1869,5.0245,0;3.4735,1.0079,0;6.0516,5.5269,0;6.9276,4.0291,0;1.7371,0,0;1.7358,1.0057,0;5.1926,4.0193,0;2.6012,1.5124,0;6.9219,5.0343,0;6.0629,3.5165,0;4.3279,3.517,0;3.4632,3.0147,0;2.5985,2.5124,0;7.7844,5.5404,0;6.0686,2.5165,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.7529,5.2727,0;3.9064,1.258,0;6.0488,6.0269,0;7.3627,3.7828,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;2.1648,2.7612,0;

Duplicates CHEMBL101837

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101837.sdf

Formula	C₁₈H₁₅Cl₂N
MW	316.23
InChIKey	JHUNNTRFSMUUBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.8742
PSA	12.03
MR	92.5677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.02326
PM7_Total_Energy_ev	-3132.99726
PM7_Electronic_Energy_ev	-22150.77577
PM7_Dipole_Debye	2.19238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.862
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	326.51
PM7_COSMO_Volue_cubic_ang	366.01
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	7.862
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	2.661077263709792
OPENEYE_Name	~{N}-[2-(2,4-dichlorophenyl)ethyl]naphthalen-1-amine
SMILES	c1ccc2c(c1)cccc2NCCc3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)CCNc1cccc2c1cccc2
InChI	1/C18H15Cl2N/c19-15-9-8-14(17(20)12-15)10-11-21-18-7-3-5-13-4-1-2-6-16(13)18/h1-9,12,21H,10-11H2
InChI_3D	1S/C18H15Cl2N/c19-15-9-8-14(17(20)12-15)10-11-21-18-7-3-5-13-4-1-2-6-16(13)18/h1-9,12,21H,10-11H2
AuxInfo	1/0/N:1,2,3,4,6,5,8,7,9,17,18,10,11,13,15,12,16,14,20,21,19/rA:36nCCCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;d8s12;s9d10;s10d13;s13;s17;s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.1869,5.0245,0;3.4735,1.0079,0;6.0516,5.5269,0;6.9276,4.0291,0;1.7371,0,0;1.7358,1.0057,0;5.1926,4.0193,0;2.6012,1.5124,0;6.9219,5.0343,0;6.0629,3.5165,0;4.3279,3.517,0;3.4632,3.0147,0;2.5985,2.5124,0;7.7844,5.5404,0;6.0686,2.5165,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.7529,5.2727,0;3.9064,1.258,0;6.0488,6.0269,0;7.3627,3.7828,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;2.1648,2.7612,0;
Duplicates	CHEMBL101837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101837.sdf