CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189531_m1_p7 (103742)

Formula C₂₀H₂₆Cl₂N₄O

MW 409.36

InChIKey RONPMXQSZMYCGD-KOCQUESANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 2.8827

PSA 52.73

MR 116.538

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 352.9271

PM7_Total_Energy_ev -4365.52218

PM7_Electronic_Energy_ev -36696.72426

PM7_Dipole_Debye 7.06855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.283

PM7_LUMO_Energy_ev -7.695

PM7_COSMO_Area_square_ang 420.48

PM7_COSMO_Volue_cubic_ang 485.9

PM7_Electron_Affinity_ev 7.695

PM7_Ionization_Energy_ev 14.283

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -10.989

PM7_Electronigativity_ev 10.989

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 18.330012295081968

OPENEYE_Name (~{S})-2-chloroethyl-[3-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-5-ium-10-yl)amino]propyl]-ethyl-ammonium

SMILES c1cc(cc2c1c(c3c([nH+]2)ccc(n3)OC)NCCC[NH+](CC)CCCl)Cl

Canonical_SMILES ClCC[N@H+](CCCNc1c2ccc(cc2[nH+]c2c1nc(OC)cc2)Cl)CC

InChI 1/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/p+2/fC20H26Cl2N4O/h23-24,26H/q+2

InChI_3D 1S/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/p+2

AuxInfo 1/1/N:13,14,16,15,3,1,2,4,20,17,18,19,5,11,6,7,8,12,10,9,27,26,23,21,22,24,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s7;s6d9;s3d5;s4;;;;s13;s15;s15;;s19;d7s8;s9d12;s10s17;s16s18s19;s12s14;s11;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s21;s24;/rC:-.8732,-1.5097,0;-4.3475,.505,0;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-1.7416,-1.0087,0;-3.4796,-.0028,0;-1.7419,-.0006,0;-3.4783,-1.0084,0;-2.6116,-1.5073,0;;-5.2154,-1.0084,0;-3.6149,-4.9884,0;-6.0793,-2.5096,0;-.8822,-4.2589,0;-2.7494,-5.4892,0;-1.7477,-3.7581,0;-1.383,-5.1245,0;-2.3846,-6.8556,0;-2.8855,-7.7211,0;-2.6142,.5039,0;-4.3475,-1.5062,0;-2.6133,-3.2573,0;-1.8838,-5.99,0;-6.0807,-1.5096,0;.8663,.4994,0;-3.3863,-8.5867,0;-.8737,-2.0097,0;-4.3475,1.005,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-3.8653,-5.4212,0;-3.3645,-4.5556,0;-4.0477,-4.738,0;-5.5793,-2.5089,0;-6.5793,-2.5103,0;-6.0786,-3.0096,0;-.4494,-4.5094,0;-.6318,-3.8262,0;-2.4989,-5.0564,0;-2.9998,-5.922,0;-1.9981,-4.1909,0;-1.4973,-3.3253,0;-.9502,-5.3749,0;-1.8158,-4.8741,0;-2.8174,-6.6052,0;-1.9519,-7.106,0;-3.3182,-7.4707,0;-2.4527,-7.9716,0;-3.0465,-3.5069,0;-2.6155,1.0039,0;-1.451,-6.2405,0;

Duplicates ChEBI189531_m1_p7;ChEBI189532_p7;ChEBI189545_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p7.sdf

Formula	C₂₀H₂₆Cl₂N₄O
MW	409.36
InChIKey	RONPMXQSZMYCGD-KOCQUESANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	2.8827
PSA	52.73
MR	116.538
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	352.9271
PM7_Total_Energy_ev	-4365.52218
PM7_Electronic_Energy_ev	-36696.72426
PM7_Dipole_Debye	7.06855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.283
PM7_LUMO_Energy_ev	-7.695
PM7_COSMO_Area_square_ang	420.48
PM7_COSMO_Volue_cubic_ang	485.9
PM7_Electron_Affinity_ev	7.695
PM7_Ionization_Energy_ev	14.283
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-10.989
PM7_Electronigativity_ev	10.989
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	18.330012295081968
OPENEYE_Name	(~{S})-2-chloroethyl-[3-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-5-ium-10-yl)amino]propyl]-ethyl-ammonium
SMILES	c1cc(cc2c1c(c3c([nH+]2)ccc(n3)OC)NCCC[NH+](CC)CCCl)Cl
Canonical_SMILES	ClCC[N@H+](CCCNc1c2ccc(cc2[nH+]c2c1nc(OC)cc2)Cl)CC
InChI	1/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/p+2/fC20H26Cl2N4O/h23-24,26H/q+2
InChI_3D	1S/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/p+2
AuxInfo	1/1/N:13,14,16,15,3,1,2,4,20,17,18,19,5,11,6,7,8,12,10,9,27,26,23,21,22,24,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s7;s6d9;s3d5;s4;;;;s13;s15;s15;;s19;d7s8;s9d12;s10s17;s16s18s19;s12s14;s11;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s21;s24;/rC:-.8732,-1.5097,0;-4.3475,.505,0;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-1.7416,-1.0087,0;-3.4796,-.0028,0;-1.7419,-.0006,0;-3.4783,-1.0084,0;-2.6116,-1.5073,0;;-5.2154,-1.0084,0;-3.6149,-4.9884,0;-6.0793,-2.5096,0;-.8822,-4.2589,0;-2.7494,-5.4892,0;-1.7477,-3.7581,0;-1.383,-5.1245,0;-2.3846,-6.8556,0;-2.8855,-7.7211,0;-2.6142,.5039,0;-4.3475,-1.5062,0;-2.6133,-3.2573,0;-1.8838,-5.99,0;-6.0807,-1.5096,0;.8663,.4994,0;-3.3863,-8.5867,0;-.8737,-2.0097,0;-4.3475,1.005,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-3.8653,-5.4212,0;-3.3645,-4.5556,0;-4.0477,-4.738,0;-5.5793,-2.5089,0;-6.5793,-2.5103,0;-6.0786,-3.0096,0;-.4494,-4.5094,0;-.6318,-3.8262,0;-2.4989,-5.0564,0;-2.9998,-5.922,0;-1.9981,-4.1909,0;-1.4973,-3.3253,0;-.9502,-5.3749,0;-1.8158,-4.8741,0;-2.8174,-6.6052,0;-1.9519,-7.106,0;-3.3182,-7.4707,0;-2.4527,-7.9716,0;-3.0465,-3.5069,0;-2.6155,1.0039,0;-1.451,-6.2405,0;
Duplicates	ChEBI189531_m1_p7;ChEBI189532_p7;ChEBI189545_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p7.sdf