CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102104_p7 (2270)

Formula C₂₄H₃₃N₃O₂

MW 395.54

InChIKey ROQGHVJLBHMQJB-IMTSUTAENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.1646

PSA 49.42

MR 127.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 288.66519

PM7_Total_Energy_ev -4527.83914

PM7_Electronic_Energy_ev -41715.57614

PM7_Dipole_Debye 16.90665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.898

PM7_LUMO_Energy_ev -6.565

PM7_COSMO_Area_square_ang 431.39

PM7_COSMO_Volue_cubic_ang 507.19

PM7_Electron_Affinity_ev 6.565

PM7_Ionization_Energy_ev 13.898

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -10.2315

PM7_Electronigativity_ev 10.2315

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 14.275684201554617

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(c2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)C

Canonical_SMILES CN(C(=O)c1ccccc1)c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O

InChI 1/C24H31N3O2/c1-25(24(29)19-9-3-2-4-10-19)22-15-20(17-26-11-5-6-12-26)23(28)21(16-22)18-27-13-7-8-14-27/h2-4,9-10,15-16,28H,5-8,11-14,17-18H2,1H3/p+2/fC24H33N3O2/h26-27H/q+2

InChI_3D 1S/C24H31N3O2/c1-25(24(29)19-9-3-2-4-10-19)22-15-20(17-26-11-5-6-12-26)23(28)21(16-22)18-27-13-7-8-14-27/h2-4,9-10,15-16,28H,5-8,11-14,17-18H2,1H3/p+2

AuxInfo 1/1/N:22,1,2,3,14,15,16,17,4,5,18,19,20,21,6,7,23,24,8,9,10,11,12,13,27,25,26,29,28/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(26,27)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;s14;;s16;s14;s15;s16;s17;;s9;s10;s18s19s23;s20s21s24;s11s13s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s25;s26;/rC:.7498,10.0132,0;-.2291,9.8089,0;1.4205,9.2714,0;-.5405,8.8531,0;1.1092,8.3157,0;-1.0324,4.538,0;-2.682,5.0754,0;.1271,8.1016,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-.415,6.4377,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-2.0619,6.9742,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.3933,6.2306,0;.2535,5.6941,0;-2.6356,2.4174,0;.9047,10.4886,0;-.5629,10.1812,0;1.9095,9.3757,0;-1.03,8.751,0;1.4445,7.9448,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-2.4337,6.64,0;-1.69,7.3085,0;-2.3962,7.3461,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;

Duplicates CHEMBL102104_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p7.sdf

Formula	C₂₄H₃₃N₃O₂
MW	395.54
InChIKey	ROQGHVJLBHMQJB-IMTSUTAENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.1646
PSA	49.42
MR	127.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	288.66519
PM7_Total_Energy_ev	-4527.83914
PM7_Electronic_Energy_ev	-41715.57614
PM7_Dipole_Debye	16.90665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.898
PM7_LUMO_Energy_ev	-6.565
PM7_COSMO_Area_square_ang	431.39
PM7_COSMO_Volue_cubic_ang	507.19
PM7_Electron_Affinity_ev	6.565
PM7_Ionization_Energy_ev	13.898
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-10.2315
PM7_Electronigativity_ev	10.2315
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	14.275684201554617
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(c2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)C
Canonical_SMILES	CN(C(=O)c1ccccc1)c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O
InChI	1/C24H31N3O2/c1-25(24(29)19-9-3-2-4-10-19)22-15-20(17-26-11-5-6-12-26)23(28)21(16-22)18-27-13-7-8-14-27/h2-4,9-10,15-16,28H,5-8,11-14,17-18H2,1H3/p+2/fC24H33N3O2/h26-27H/q+2
InChI_3D	1S/C24H31N3O2/c1-25(24(29)19-9-3-2-4-10-19)22-15-20(17-26-11-5-6-12-26)23(28)21(16-22)18-27-13-7-8-14-27/h2-4,9-10,15-16,28H,5-8,11-14,17-18H2,1H3/p+2
AuxInfo	1/1/N:22,1,2,3,14,15,16,17,4,5,18,19,20,21,6,7,23,24,8,9,10,11,12,13,27,25,26,29,28/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(26,27)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;s14;;s16;s14;s15;s16;s17;;s9;s10;s18s19s23;s20s21s24;s11s13s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s25;s26;/rC:.7498,10.0132,0;-.2291,9.8089,0;1.4205,9.2714,0;-.5405,8.8531,0;1.1092,8.3157,0;-1.0324,4.538,0;-2.682,5.0754,0;.1271,8.1016,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-.415,6.4377,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-2.0619,6.9742,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.3933,6.2306,0;.2535,5.6941,0;-2.6356,2.4174,0;.9047,10.4886,0;-.5629,10.1812,0;1.9095,9.3757,0;-1.03,8.751,0;1.4445,7.9448,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-2.4337,6.64,0;-1.69,7.3085,0;-2.3962,7.3461,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;
Duplicates	CHEMBL102104_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p7.sdf