CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109026_p7 (9673)

Formula C₁₇H₂₈Cl₂N₃

MW 345.33

InChIKey IVZVBQGLCWFENV-SPHNZTTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 1.9736

PSA 10.92

MR 101.245

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.12062

PM7_Total_Energy_ev -3551.55475

PM7_Electronic_Energy_ev -29787.57009

PM7_Dipole_Debye 16.68637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.957

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 352.31

PM7_COSMO_Volue_cubic_ang 450.6

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 11.957

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -7.912

PM7_Electronigativity_ev 7.912

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 7.737916440049443

OPENEYE_Name (~{S})-2-[(3,4-dichlorophenyl)methyl-methyl-amino]ethyl-methyl-(2-pyrrolidin-1-ylethyl)ammonium

SMILES c1cc(c(cc1CN(C)CC[NH+](C)CCN2CCCC2)Cl)Cl

Canonical_SMILES CN(Cc1ccc(c(c1)Cl)Cl)CC[N@@H+](CCN1CCCC1)C

InChI 1/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1/fC17H28Cl2N3/h20H/q+1

InChI_3D 1S/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1

AuxInfo 1/1/N:12,11,7,8,1,2,9,10,17,16,15,14,3,13,4,5,6,21,22,20,19,18/E:(3,4)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s9s10s14;s11s13s16;s12s15s17;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;s20;/rC:-1.2449,9.54,0;-2.1096,10.0424,0;-2.1124,8.0373,0;-1.2419,8.5399,0;-2.9801,9.5398,0;-2.9859,8.5346,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3569,8.0439,0;-.5038,4.5411,0;-.3752,8.0413,0;.4993,2.5426,0;.4977,3.5426,0;.4932,6.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4916,7.5426,0;.4962,4.5426,0;-3.8446,10.0422,0;-3.8519,8.0346,0;-.8119,9.79,0;-2.1089,10.5424,0;-2.1109,7.5373,0;.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;1.6075,7.6113,0;1.1062,8.4765,0;1.7895,8.2946,0;-.5045,5.0411,0;-.503,4.0411,0;-1.0038,4.5403,0;-.6245,7.6079,0;-.1258,8.4747,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9932,6.5434,0;-.0068,6.5418,0;-.0053,5.5418,0;.9947,5.5434,0;.9962,4.5434,0;

Duplicates CHEMBL109026_p7;CHEMBL1991090_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p7.sdf

Formula	C₁₇H₂₈Cl₂N₃
MW	345.33
InChIKey	IVZVBQGLCWFENV-SPHNZTTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	1.9736
PSA	10.92
MR	101.245
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.12062
PM7_Total_Energy_ev	-3551.55475
PM7_Electronic_Energy_ev	-29787.57009
PM7_Dipole_Debye	16.68637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.957
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	352.31
PM7_COSMO_Volue_cubic_ang	450.6
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	11.957
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-7.912
PM7_Electronigativity_ev	7.912
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	7.737916440049443
OPENEYE_Name	(~{S})-2-[(3,4-dichlorophenyl)methyl-methyl-amino]ethyl-methyl-(2-pyrrolidin-1-ylethyl)ammonium
SMILES	c1cc(c(cc1CN(C)CC[NH+](C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(Cc1ccc(c(c1)Cl)Cl)CC[N@@H+](CCN1CCCC1)C
InChI	1/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1/fC17H28Cl2N3/h20H/q+1
InChI_3D	1S/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3/p+1
AuxInfo	1/1/N:12,11,7,8,1,2,9,10,17,16,15,14,3,13,4,5,6,21,22,20,19,18/E:(3,4)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s9s10s14;s11s13s16;s12s15s17;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;s20;/rC:-1.2449,9.54,0;-2.1096,10.0424,0;-2.1124,8.0373,0;-1.2419,8.5399,0;-2.9801,9.5398,0;-2.9859,8.5346,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3569,8.0439,0;-.5038,4.5411,0;-.3752,8.0413,0;.4993,2.5426,0;.4977,3.5426,0;.4932,6.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4916,7.5426,0;.4962,4.5426,0;-3.8446,10.0422,0;-3.8519,8.0346,0;-.8119,9.79,0;-2.1089,10.5424,0;-2.1109,7.5373,0;.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;1.6075,7.6113,0;1.1062,8.4765,0;1.7895,8.2946,0;-.5045,5.0411,0;-.503,4.0411,0;-1.0038,4.5403,0;-.6245,7.6079,0;-.1258,8.4747,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9932,6.5434,0;-.0068,6.5418,0;-.0053,5.5418,0;.9947,5.5434,0;.9962,4.5434,0;
Duplicates	CHEMBL109026_p7;CHEMBL1991090_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p7.sdf