CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192628_p0_t1 (2535035)

Formula C₂₄H₂₈N₃O₃

MW 406.5

InChIKey FWJKMFGVVVFVNG-VQDLNCSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 6.2416

PSA 66.64

MR 126.48

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.40045

PM7_Total_Energy_ev -4759.94268

PM7_Electronic_Energy_ev -45457.66753

PM7_Dipole_Debye 15.09517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 371.81

PM7_COSMO_Volue_cubic_ang 513.53

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 6.879

PM7_Global_Hardness_ev 3.4395

PM7_Global_Softness_ev 0.2907399331298154

PM7_Chemical_Potential_ev -7.2925

PM7_Electronigativity_ev 7.2925

PM7_Back_Donation_Energy_ev -0.859875

PM7_Electrophilicity_ev 7.730855683965693

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(1~{S},2~{S})-1-[[5-(2-methyl-4-nitro-phenyl)-2-furyl]methyl]pyrrolidin-1-ium-2-yl]aniline

SMILES c1cc(cc(c1c2ccc(o2)C[NH+]3CCCC3c4ccc(cc4)N(C)C)C)N(=O)=O

Canonical_SMILES CN(c1ccc(cc1)[C@@H]1CCC[N@H+]1Cc1ccc(o1)c1ccc(cc1C)N(=O)=O)C

InChI 1/C24H27N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3/p+1/fC24H28N3O3/h26H/q+1

InChI_3D 1S/C24H27N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:21,22,23,17,18,2,3,5,6,4,8,1,7,19,9,24,12,11,13,14,16,10,20,15,25,27,26,28,29,30/E:(2,3)(6,7)(8,9)(28,29)/F:m/E:m/CRV:27.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1;s2d3;s9d10;s5d6;s4d9;d7s10;d8;;s17;s17;s11s18;s12;;;s16;s13s22s23;s14;s19s20s24;d26;d26;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:-4.032,5.5505,0;3.0107,-.7578,0;3.7191,.826,0;-5.0153,5.7592,0;3.9283,-1.1682,0;4.6367,.4155,0;-2.0063,5.0627,0;-1.1386,4.5626,0;-5.3754,4.0619,0;-3.7254,4.5986,0;2.9108,.2372,0;-4.3921,3.8533,0;4.7459,-.5837,0;-5.692,5.0159,0;-2.7471,4.3911,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.0814,2.9028,0;5.7616,-1.9867,0;6.4688,-.4056,0;-.673,2.8406,0;5.6588,-.992,0;-6.6702,5.2235,0;.5008,1.5426,0;-6.9796,6.1744,0;-7.3391,4.4801,0;-2.3427,3.4761,0;-3.697,5.9217,0;2.6052,-1.0504,0;3.667,1.3233,0;-5.1686,6.2351,0;3.9782,-1.6657,0;5.0409,.7099,0;-2.0596,5.5598,0;-.6822,4.7669,0;-5.7087,3.6893,0;.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;-4.5566,2.7474,0;-3.6061,3.0582,0;-3.926,2.4276,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;6.762,-.8106,0;6.1756,-.0006,0;6.8738,-.1124,0;-1.0438,2.5052,0;-.3021,3.1759,0;.835,1.9145,0;

Duplicates CHEMBL5192628_p0_t1;CHEMBL5192628_p7_t0;CHEMBL5192628_p7_t1;CHEMBL5207847_p0_t1;CHEMBL5207847_p7_t0;CHEMBL5207847_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t1.sdf

Formula	C₂₄H₂₈N₃O₃
MW	406.5
InChIKey	FWJKMFGVVVFVNG-VQDLNCSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	6.2416
PSA	66.64
MR	126.48
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.40045
PM7_Total_Energy_ev	-4759.94268
PM7_Electronic_Energy_ev	-45457.66753
PM7_Dipole_Debye	15.09517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	371.81
PM7_COSMO_Volue_cubic_ang	513.53
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	6.879
PM7_Global_Hardness_ev	3.4395
PM7_Global_Softness_ev	0.2907399331298154
PM7_Chemical_Potential_ev	-7.2925
PM7_Electronigativity_ev	7.2925
PM7_Back_Donation_Energy_ev	-0.859875
PM7_Electrophilicity_ev	7.730855683965693
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(1~{S},2~{S})-1-[[5-(2-methyl-4-nitro-phenyl)-2-furyl]methyl]pyrrolidin-1-ium-2-yl]aniline
SMILES	c1cc(cc(c1c2ccc(o2)C[NH+]3CCCC3c4ccc(cc4)N(C)C)C)N(=O)=O
Canonical_SMILES	CN(c1ccc(cc1)[C@@H]1CCC[N@H+]1Cc1ccc(o1)c1ccc(cc1C)N(=O)=O)C
InChI	1/C24H27N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3/p+1/fC24H28N3O3/h26H/q+1
InChI_3D	1S/C24H27N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:21,22,23,17,18,2,3,5,6,4,8,1,7,19,9,24,12,11,13,14,16,10,20,15,25,27,26,28,29,30/E:(2,3)(6,7)(8,9)(28,29)/F:m/E:m/CRV:27.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1;s2d3;s9d10;s5d6;s4d9;d7s10;d8;;s17;s17;s11s18;s12;;;s16;s13s22s23;s14;s19s20s24;d26;d26;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:-4.032,5.5505,0;3.0107,-.7578,0;3.7191,.826,0;-5.0153,5.7592,0;3.9283,-1.1682,0;4.6367,.4155,0;-2.0063,5.0627,0;-1.1386,4.5626,0;-5.3754,4.0619,0;-3.7254,4.5986,0;2.9108,.2372,0;-4.3921,3.8533,0;4.7459,-.5837,0;-5.692,5.0159,0;-2.7471,4.3911,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.0814,2.9028,0;5.7616,-1.9867,0;6.4688,-.4056,0;-.673,2.8406,0;5.6588,-.992,0;-6.6702,5.2235,0;.5008,1.5426,0;-6.9796,6.1744,0;-7.3391,4.4801,0;-2.3427,3.4761,0;-3.697,5.9217,0;2.6052,-1.0504,0;3.667,1.3233,0;-5.1686,6.2351,0;3.9782,-1.6657,0;5.0409,.7099,0;-2.0596,5.5598,0;-.6822,4.7669,0;-5.7087,3.6893,0;.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;-4.5566,2.7474,0;-3.6061,3.0582,0;-3.926,2.4276,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;6.762,-.8106,0;6.1756,-.0006,0;6.8738,-.1124,0;-1.0438,2.5052,0;-.3021,3.1759,0;.835,1.9145,0;
Duplicates	CHEMBL5192628_p0_t1;CHEMBL5192628_p7_t0;CHEMBL5192628_p7_t1;CHEMBL5207847_p0_t1;CHEMBL5207847_p7_t0;CHEMBL5207847_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t1.sdf