CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105224_p7 (5417)

Formula C₂₄H₂₈N₃O₃

MW 406.5

InChIKey DFAFXPREYBLFEQ-VQDLNCSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.1321

PSA 63.94

MR 122.145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.36646

PM7_Total_Energy_ev -4761.81298

PM7_Electronic_Energy_ev -45095.75618

PM7_Dipole_Debye 11.99952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.227

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 375

PM7_COSMO_Volue_cubic_ang 515.02

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 12.227

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -7.9425

PM7_Electronigativity_ev 7.9425

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 7.361804907223713

OPENEYE_Name cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S})-5-(pyridine-2-carbonyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

SMILES c1ccnc(c1)C(=O)N2CC3CC2C[NH+]3CCCOc4ccc(cc4)C(=O)C5CC5

Canonical_SMILES O=C(c1ccc(cc1)OCCC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccn1)C1CC1

InChI 1/C24H27N3O3/c28-23(17-5-6-17)18-7-9-21(10-8-18)30-13-3-12-26-15-20-14-19(26)16-27(20)24(29)22-4-1-2-11-25-22/h1-2,4,7-11,17,19-20H,3,5-6,12-16H2/p+1/fC24H28N3O3/h26H/q+1

InChI_3D 1S/C24H27N3O3/c28-23(17-5-6-17)18-7-9-21(10-8-18)30-13-3-12-26-15-20-14-19(26)16-27(20)24(29)22-4-1-2-11-25-22/h1-2,4,7-11,17,19-20H,3,5-6,12-16H2/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:1,2,22,7,14,15,3,4,5,6,8,23,24,16,18,17,19,9,20,21,10,11,12,13,25,27,26,28,29,30/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;s11;;s14;;;;s12s14s15;s16s17;s16s18;;s22;s22;d8s11;s13s17s21;s18s20s23;d12;d13;s10s24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s27;/rC:1.7447,-2.9962,0;.8827,-3.5032,0;-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;1.7424,-1.9962,0;.0096,-3.0051,0;-1.4734,7.7888,0;-2.7596,6.2437,0;.8693,-1.4981,0;-.8336,8.5574,0;.8671,-.4981,0;-.314,10.0007,0;-1.1818,10.4976,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-1.1793,9.4957,0;-.8786,1.5322,0;-.8638,-.5038,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;-.0015,-2,0;;-1.7572,1.018,0;.1519,8.3876,0;1.732,.0038,0;-3.3994,5.4751,0;2.179,-3.244,0;.886,-4.0032,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;2.1745,-1.7446,0;-.4214,-3.2586,0;.0058,10.385,0;.009,9.6191,0;-1.6745,10.583,0;-1.0123,10.968,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.6715,9.4073,0;-.8786,2.0322,0;-.8602,-1.0038,0;-3.1771,3.4256,0;-2.2388,3.7713,0;-1.893,2.833,0;-2.8314,2.4872,0;-3.5228,4.3639,0;-2.5845,4.7096,0;-2.2494,.9302,0;

Duplicates CHEMBL105224_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p7.sdf

Formula	C₂₄H₂₈N₃O₃
MW	406.5
InChIKey	DFAFXPREYBLFEQ-VQDLNCSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.1321
PSA	63.94
MR	122.145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.36646
PM7_Total_Energy_ev	-4761.81298
PM7_Electronic_Energy_ev	-45095.75618
PM7_Dipole_Debye	11.99952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.227
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	375
PM7_COSMO_Volue_cubic_ang	515.02
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	12.227
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-7.9425
PM7_Electronigativity_ev	7.9425
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	7.361804907223713
OPENEYE_Name	cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S})-5-(pyridine-2-carbonyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILES	c1ccnc(c1)C(=O)N2CC3CC2C[NH+]3CCCOc4ccc(cc4)C(=O)C5CC5
Canonical_SMILES	O=C(c1ccc(cc1)OCCC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccn1)C1CC1
InChI	1/C24H27N3O3/c28-23(17-5-6-17)18-7-9-21(10-8-18)30-13-3-12-26-15-20-14-19(26)16-27(20)24(29)22-4-1-2-11-25-22/h1-2,4,7-11,17,19-20H,3,5-6,12-16H2/p+1/fC24H28N3O3/h26H/q+1
InChI_3D	1S/C24H27N3O3/c28-23(17-5-6-17)18-7-9-21(10-8-18)30-13-3-12-26-15-20-14-19(26)16-27(20)24(29)22-4-1-2-11-25-22/h1-2,4,7-11,17,19-20H,3,5-6,12-16H2/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:1,2,22,7,14,15,3,4,5,6,8,23,24,16,18,17,19,9,20,21,10,11,12,13,25,27,26,28,29,30/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;s11;;s14;;;;s12s14s15;s16s17;s16s18;;s22;s22;d8s11;s13s17s21;s18s20s23;d12;d13;s10s24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s27;/rC:1.7447,-2.9962,0;.8827,-3.5032,0;-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;1.7424,-1.9962,0;.0096,-3.0051,0;-1.4734,7.7888,0;-2.7596,6.2437,0;.8693,-1.4981,0;-.8336,8.5574,0;.8671,-.4981,0;-.314,10.0007,0;-1.1818,10.4976,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-1.1793,9.4957,0;-.8786,1.5322,0;-.8638,-.5038,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;-.0015,-2,0;;-1.7572,1.018,0;.1519,8.3876,0;1.732,.0038,0;-3.3994,5.4751,0;2.179,-3.244,0;.886,-4.0032,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;2.1745,-1.7446,0;-.4214,-3.2586,0;.0058,10.385,0;.009,9.6191,0;-1.6745,10.583,0;-1.0123,10.968,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.6715,9.4073,0;-.8786,2.0322,0;-.8602,-1.0038,0;-3.1771,3.4256,0;-2.2388,3.7713,0;-1.893,2.833,0;-2.8314,2.4872,0;-3.5228,4.3639,0;-2.5845,4.7096,0;-2.2494,.9302,0;
Duplicates	CHEMBL105224_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p7.sdf