CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107870_p7 (8421)

Formula C₁₈H₃₁Cl₂N₃

MW 360.37

InChIKey CTLYRQFCRXEEEL-FACWGHFONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 0.9466

PSA 12.12

MR 107.309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 353.77625

PM7_Total_Energy_ev -3705.83706

PM7_Electronic_Energy_ev -32067.70787

PM7_Dipole_Debye 22.45839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.037

PM7_LUMO_Energy_ev -7.023

PM7_COSMO_Area_square_ang 374.24

PM7_COSMO_Volue_cubic_ang 476.88

PM7_Electron_Affinity_ev 7.023

PM7_Ionization_Energy_ev 14.037

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -10.53

PM7_Electronigativity_ev 10.53

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 15.808511548331907

OPENEYE_Name (~{R})-(3,4-dichlorophenyl)methyl-methyl-[3-[(~{R})-methyl(2-pyrrolidin-1-ylethyl)ammonio]propyl]ammonium

SMILES c1cc(c(cc1C[NH+](C)CCC[NH+](C)CCN2CCCC2)Cl)Cl

Canonical_SMILES C[N@@H+](Cc1ccc(c(c1)Cl)Cl)CCC[N@H+](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/p+2/fC18H31Cl2N3/h21-22H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/rC:-7.0048,4.3965,0;-8.0049,4.3993,0;-7.0048,2.6613,0;-6.5022,3.5319,0;-8.5074,3.5287,0;-8.0099,2.6553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.5038,4.535,0;-.5038,4.5411,0;-5.5023,3.5334,0;-2.5023,3.538,0;.4993,2.5426,0;-3.5023,3.5365,0;-1.5023,3.5395,0;.4977,3.5426,0;.5008,1.5426,0;-4.5023,3.535,0;-.5023,3.5411,0;-9.5074,3.5316,0;-8.5098,1.7893,0;-6.7549,4.8295,0;-8.2543,4.8326,0;-6.7535,2.2291,0;.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;-4.0038,4.5357,0;-5.0038,4.5342,0;-4.5045,5.035,0;-.0038,4.5418,0;-1.0038,4.5403,0;-.5045,5.0411,0;-5.5015,3.0334,0;-5.503,4.0334,0;-2.5015,3.038,0;-2.503,4.038,0;.9993,2.5434,0;-.0007,2.5418,0;-3.503,4.0365,0;-3.5015,3.0365,0;-1.5015,3.0395,0;-1.503,4.0395,0;.497,4.0426,0;.9977,3.5434,0;-4.5015,3.035,0;-.5015,3.0411,0;

Duplicates CHEMBL107870_p7;CHEMBL1985518_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p7.sdf

Formula	C₁₈H₃₁Cl₂N₃
MW	360.37
InChIKey	CTLYRQFCRXEEEL-FACWGHFONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	0.9466
PSA	12.12
MR	107.309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	353.77625
PM7_Total_Energy_ev	-3705.83706
PM7_Electronic_Energy_ev	-32067.70787
PM7_Dipole_Debye	22.45839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.037
PM7_LUMO_Energy_ev	-7.023
PM7_COSMO_Area_square_ang	374.24
PM7_COSMO_Volue_cubic_ang	476.88
PM7_Electron_Affinity_ev	7.023
PM7_Ionization_Energy_ev	14.037
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-10.53
PM7_Electronigativity_ev	10.53
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	15.808511548331907
OPENEYE_Name	(~{R})-(3,4-dichlorophenyl)methyl-methyl-[3-[(~{R})-methyl(2-pyrrolidin-1-ylethyl)ammonio]propyl]ammonium
SMILES	c1cc(c(cc1C[NH+](C)CCC[NH+](C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	C[N@@H+](Cc1ccc(c(c1)Cl)Cl)CCC[N@H+](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/p+2/fC18H31Cl2N3/h21-22H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/rC:-7.0048,4.3965,0;-8.0049,4.3993,0;-7.0048,2.6613,0;-6.5022,3.5319,0;-8.5074,3.5287,0;-8.0099,2.6553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.5038,4.535,0;-.5038,4.5411,0;-5.5023,3.5334,0;-2.5023,3.538,0;.4993,2.5426,0;-3.5023,3.5365,0;-1.5023,3.5395,0;.4977,3.5426,0;.5008,1.5426,0;-4.5023,3.535,0;-.5023,3.5411,0;-9.5074,3.5316,0;-8.5098,1.7893,0;-6.7549,4.8295,0;-8.2543,4.8326,0;-6.7535,2.2291,0;.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;-4.0038,4.5357,0;-5.0038,4.5342,0;-4.5045,5.035,0;-.0038,4.5418,0;-1.0038,4.5403,0;-.5045,5.0411,0;-5.5015,3.0334,0;-5.503,4.0334,0;-2.5015,3.038,0;-2.503,4.038,0;.9993,2.5434,0;-.0007,2.5418,0;-3.503,4.0365,0;-3.5015,3.0365,0;-1.5015,3.0395,0;-1.503,4.0395,0;.497,4.0426,0;.9977,3.5434,0;-4.5015,3.035,0;-.5015,3.0411,0;
Duplicates	CHEMBL107870_p7;CHEMBL1985518_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107870_p7.sdf