CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101919_p7 (2068)

Formula C₂₂H₃₁N₃O

MW 353.51

InChIKey IFJAAXDBQYTJTR-UVMVGIDBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.7046

PSA 41.14

MR 117.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 332.95972

PM7_Total_Energy_ev -3959.61208

PM7_Electronic_Energy_ev -35164.63755

PM7_Dipole_Debye 13.21333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.244

PM7_LUMO_Energy_ev -6.64

PM7_COSMO_Area_square_ang 396.38

PM7_COSMO_Volue_cubic_ang 465.04

PM7_Electron_Affinity_ev 6.64

PM7_Ionization_Energy_ev 13.244

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -9.942

PM7_Electronigativity_ev 9.942

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 14.967196244700181

OPENEYE_Name 4-anilino-2,6-bis(pyrrolidin-1-ium-1-ylmethyl)phenol

SMILES c1ccc(cc1)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4

Canonical_SMILES Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)Nc1ccccc1

InChI 1/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2/fC22H31N3O/h24-25H/q+2

InChI_3D 1S/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2

AuxInfo 1/1/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,11,12,25,23,24,26/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s23;s24;/rC:2.2855,7.0095,0;1.9785,6.0578,0;1.6191,7.7552,0;.9951,5.8496,0;.6357,7.5469,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.9934,4.1197,0;.3187,6.5931,0;-1.7031,5.2798,0;-2.3258,3.3682,0;;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;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.3933,6.2306,0;-2.6356,2.4174,0;2.7747,7.1131,0;2.3133,5.6864,0;1.7747,8.2303,0;.8416,5.3737,0;.3025,7.9198,0;-.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;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-1.7276,6.6024,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;

Duplicates CHEMBL101919_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101919_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101919_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101919_p7.sdf

Formula	C₂₂H₃₁N₃O
MW	353.51
InChIKey	IFJAAXDBQYTJTR-UVMVGIDBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.7046
PSA	41.14
MR	117.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	332.95972
PM7_Total_Energy_ev	-3959.61208
PM7_Electronic_Energy_ev	-35164.63755
PM7_Dipole_Debye	13.21333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.244
PM7_LUMO_Energy_ev	-6.64
PM7_COSMO_Area_square_ang	396.38
PM7_COSMO_Volue_cubic_ang	465.04
PM7_Electron_Affinity_ev	6.64
PM7_Ionization_Energy_ev	13.244
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-9.942
PM7_Electronigativity_ev	9.942
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	14.967196244700181
OPENEYE_Name	4-anilino-2,6-bis(pyrrolidin-1-ium-1-ylmethyl)phenol
SMILES	c1ccc(cc1)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4
Canonical_SMILES	Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)Nc1ccccc1
InChI	1/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2/fC22H31N3O/h24-25H/q+2
InChI_3D	1S/C22H29N3O/c26-22-18(16-24-10-4-5-11-24)14-21(23-20-8-2-1-3-9-20)15-19(22)17-25-12-6-7-13-25/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2
AuxInfo	1/1/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,11,12,25,23,24,26/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s23;s24;/rC:2.2855,7.0095,0;1.9785,6.0578,0;1.6191,7.7552,0;.9951,5.8496,0;.6357,7.5469,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.9934,4.1197,0;.3187,6.5931,0;-1.7031,5.2798,0;-2.3258,3.3682,0;;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;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.3933,6.2306,0;-2.6356,2.4174,0;2.7747,7.1131,0;2.3133,5.6864,0;1.7747,8.2303,0;.8416,5.3737,0;.3025,7.9198,0;-.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;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-1.7276,6.6024,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;
Duplicates	CHEMBL101919_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101919_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101919_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101919_p7.sdf