CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107870_p0 (8420)

Formula C₁₈H₂₉Cl₂N₃

MW 358.35

InChIKey CTLYRQFCRXEEEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.7808

PSA 9.72

MR 104.794

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.14716

PM7_Total_Energy_ev -3694.2447

PM7_Electronic_Energy_ev -31987.67973

PM7_Dipole_Debye 5.06549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 356.81

PM7_COSMO_Volue_cubic_ang 467.68

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.512789322330583

OPENEYE_Name ~{N}'-[(3,4-dichlorophenyl)methyl]-~{N},~{N}'-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)propane-1,3-diamine

SMILES c1cc(c(cc1CN(C)CCCN(C)CCN2CCCC2)Cl)Cl

Canonical_SMILES CN(Cc1ccc(c(c1)Cl)Cl)CCCN(CCN1CCCC1)C

InChI 1/C18H29Cl2N3/c1-21(12-13-23-10-3-4-11-23)8-5-9-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3

InChI_3D 1S/C18H29Cl2N3/c1-21(12-13-23-10-3-4-11-23)8-5-9-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3

AuxInfo 1/0/N:12,11,7,8,14,1,2,17,16,9,10,18,15,3,13,4,5,6,22,23,21,20,19/E:(3,4)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;;s14;s14;s15;s9s10s15;s11s13s16;s12s17s18;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:4.8188,9.0505,0;4.8216,10.0505,0;3.0836,9.0504,0;3.9542,8.5479,0;3.951,10.553,0;3.0776,10.0555,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.824,6.0492,0;-.3706,5.0413,0;3.9557,7.5479,0;2.2267,5.5452,0;.4993,2.5426,0;3.092,6.0466,0;1.3615,5.0439,0;.4977,3.5426,0;.5008,1.5426,0;3.9573,6.5479,0;.4962,4.5426,0;3.9539,11.553,0;2.2116,10.5555,0;5.2518,8.8005,0;5.2549,10.2999,0;2.6514,8.7991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.5747,5.6158,0;5.0734,6.4826,0;5.2574,5.7999,0;-.6199,4.6079,0;-.1212,5.4747,0;-.804,5.2906,0;3.4557,7.5471,0;4.4557,7.5487,0;2.4774,5.1126,0;1.9761,5.9779,0;.9993,2.5434,0;-.0007,2.5418,0;3.3427,5.6139,0;2.8413,6.4792,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL107870_p0;CHEMBL1985518_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p0.sdf

Formula	C₁₈H₂₉Cl₂N₃
MW	358.35
InChIKey	CTLYRQFCRXEEEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.7808
PSA	9.72
MR	104.794
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.14716
PM7_Total_Energy_ev	-3694.2447
PM7_Electronic_Energy_ev	-31987.67973
PM7_Dipole_Debye	5.06549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	356.81
PM7_COSMO_Volue_cubic_ang	467.68
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.512789322330583
OPENEYE_Name	~{N}'-[(3,4-dichlorophenyl)methyl]-~{N},~{N}'-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)propane-1,3-diamine
SMILES	c1cc(c(cc1CN(C)CCCN(C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(Cc1ccc(c(c1)Cl)Cl)CCCN(CCN1CCCC1)C
InChI	1/C18H29Cl2N3/c1-21(12-13-23-10-3-4-11-23)8-5-9-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3
InChI_3D	1S/C18H29Cl2N3/c1-21(12-13-23-10-3-4-11-23)8-5-9-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3
AuxInfo	1/0/N:12,11,7,8,14,1,2,17,16,9,10,18,15,3,13,4,5,6,22,23,21,20,19/E:(3,4)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;;s14;s14;s15;s9s10s15;s11s13s16;s12s17s18;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:4.8188,9.0505,0;4.8216,10.0505,0;3.0836,9.0504,0;3.9542,8.5479,0;3.951,10.553,0;3.0776,10.0555,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.824,6.0492,0;-.3706,5.0413,0;3.9557,7.5479,0;2.2267,5.5452,0;.4993,2.5426,0;3.092,6.0466,0;1.3615,5.0439,0;.4977,3.5426,0;.5008,1.5426,0;3.9573,6.5479,0;.4962,4.5426,0;3.9539,11.553,0;2.2116,10.5555,0;5.2518,8.8005,0;5.2549,10.2999,0;2.6514,8.7991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.5747,5.6158,0;5.0734,6.4826,0;5.2574,5.7999,0;-.6199,4.6079,0;-.1212,5.4747,0;-.804,5.2906,0;3.4557,7.5471,0;4.4557,7.5487,0;2.4774,5.1126,0;1.9761,5.9779,0;.9993,2.5434,0;-.0007,2.5418,0;3.3427,5.6139,0;2.8413,6.4792,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL107870_p0;CHEMBL1985518_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p0.sdf