CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111331_p0 (12330)

Formula C₁₈H₂₉Cl₂N₃

MW 358.35

InChIKey GSQAIYDFJXVNLC-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 5.65277

PM7_Total_Energy_ev -3694.24459

PM7_Electronic_Energy_ev -31824.34122

PM7_Dipole_Debye 6.27028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 359.06

PM7_COSMO_Volue_cubic_ang 472.09

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.506076039806073

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

SMILES c1cc(c(cc1CN(C)CCN(C)CCCN2CCCC2)Cl)Cl

Canonical_SMILES CN(CCN(Cc1ccc(c(c1)Cl)Cl)C)CCCN1CCCC1

InChI 1/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(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(8-5-11-23-9-3-4-10-23)12-13-22(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:12,11,7,8,14,1,2,16,9,10,15,18,17,3,13,4,5,6,22,23,21,20,19/E:(3,4)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;s14;;s17;s9s10s15;s11s13s17;s12s16s18;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:-5.5088,6.9968,0;-6.5088,6.9996,0;-5.5088,5.2617,0;-5.0062,6.1323,0;-7.0114,6.1291,0;-6.5139,5.2557,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.5075,7.0021,0;-2.0009,2.6728,0;-4.0062,6.1338,0;.4977,3.5426,0;.4993,2.5426,0;-.5023,3.5411,0;-2.5049,5.2701,0;-2.0036,4.4048,0;.5008,1.5426,0;-3.0062,6.1353,0;-1.5023,3.5395,0;-8.0114,6.132,0;-7.0138,4.3896,0;-5.2589,7.4299,0;-6.7582,7.433,0;-5.2574,4.8294,0;.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;-2.0742,6.7528,0;-2.9409,7.2514,0;-2.2582,7.4355,0;-2.4343,2.9221,0;-1.5675,2.4234,0;-2.2503,2.2394,0;-4.0055,5.6338,0;-4.007,6.6338,0;.497,4.0426,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.503,4.0411,0;-.5015,3.0411,0;-2.0723,5.5207,0;-2.9375,5.0194,0;-2.4362,4.1541,0;-1.5709,4.6555,0;

Duplicates CHEMBL111331_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p0.sdf

Formula	C₁₈H₂₉Cl₂N₃
MW	358.35
InChIKey	GSQAIYDFJXVNLC-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	5.65277
PM7_Total_Energy_ev	-3694.24459
PM7_Electronic_Energy_ev	-31824.34122
PM7_Dipole_Debye	6.27028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	359.06
PM7_COSMO_Volue_cubic_ang	472.09
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.506076039806073
OPENEYE_Name	~{N}'-[(3,4-dichlorophenyl)methyl]-~{N},~{N}'-dimethyl-~{N}-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
SMILES	c1cc(c(cc1CN(C)CCN(C)CCCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(CCN(Cc1ccc(c(c1)Cl)Cl)C)CCCN1CCCC1
InChI	1/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(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(8-5-11-23-9-3-4-10-23)12-13-22(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:12,11,7,8,14,1,2,16,9,10,15,18,17,3,13,4,5,6,22,23,21,20,19/E:(3,4)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;s14;;s17;s9s10s15;s11s13s17;s12s16s18;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:-5.5088,6.9968,0;-6.5088,6.9996,0;-5.5088,5.2617,0;-5.0062,6.1323,0;-7.0114,6.1291,0;-6.5139,5.2557,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.5075,7.0021,0;-2.0009,2.6728,0;-4.0062,6.1338,0;.4977,3.5426,0;.4993,2.5426,0;-.5023,3.5411,0;-2.5049,5.2701,0;-2.0036,4.4048,0;.5008,1.5426,0;-3.0062,6.1353,0;-1.5023,3.5395,0;-8.0114,6.132,0;-7.0138,4.3896,0;-5.2589,7.4299,0;-6.7582,7.433,0;-5.2574,4.8294,0;.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;-2.0742,6.7528,0;-2.9409,7.2514,0;-2.2582,7.4355,0;-2.4343,2.9221,0;-1.5675,2.4234,0;-2.2503,2.2394,0;-4.0055,5.6338,0;-4.007,6.6338,0;.497,4.0426,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.503,4.0411,0;-.5015,3.0411,0;-2.0723,5.5207,0;-2.9375,5.0194,0;-2.4362,4.1541,0;-1.5709,4.6555,0;
Duplicates	CHEMBL111331_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p0.sdf