CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105224_p0 (5416)

Formula C₂₄H₂₇N₃O₃

MW 405.5

InChIKey DFAFXPREYBLFEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.9179

PSA 62.74

MR 121.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.80316

PM7_Total_Energy_ev -4754.51988

PM7_Electronic_Energy_ev -40205.92202

PM7_Dipole_Debye 2.73235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 435.88

PM7_COSMO_Volue_cubic_ang 497.25

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.9060901834643795

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

SMILES c1ccnc(c1)C(=O)N2CC3CC2CN3CCCOc4ccc(cc4)C(=O)C5CC5

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1C[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

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/t19-,20-/m0/s1

AuxInfo 1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7447,-2.9962,0;.8827,-3.5032,0;-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;1.7424,-1.9962,0;.0096,-3.0051,0;-5.2361,6.0182,0;-5.2301,4.0078,0;.8693,-1.4981,0;-5.239,7.0181,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;-.0015,-2,0;;-1.7572,1.018,0;-4.3745,7.5207,0;1.732,.0038,0;-5.2272,3.0078,0;2.179,-3.244,0;.886,-4.0032,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;2.1745,-1.7446,0;-.4214,-3.2586,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;

Duplicates CHEMBL105224_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p0.sdf

Formula	C₂₄H₂₇N₃O₃
MW	405.5
InChIKey	DFAFXPREYBLFEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.9179
PSA	62.74
MR	121.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.80316
PM7_Total_Energy_ev	-4754.51988
PM7_Electronic_Energy_ev	-40205.92202
PM7_Dipole_Debye	2.73235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	435.88
PM7_COSMO_Volue_cubic_ang	497.25
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.9060901834643795
OPENEYE_Name	cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S})-5-(pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILES	c1ccnc(c1)C(=O)N2CC3CC2CN3CCCOc4ccc(cc4)C(=O)C5CC5
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1C[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
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/t19-,20-/m0/s1
AuxInfo	1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7447,-2.9962,0;.8827,-3.5032,0;-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;1.7424,-1.9962,0;.0096,-3.0051,0;-5.2361,6.0182,0;-5.2301,4.0078,0;.8693,-1.4981,0;-5.239,7.0181,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;-.0015,-2,0;;-1.7572,1.018,0;-4.3745,7.5207,0;1.732,.0038,0;-5.2272,3.0078,0;2.179,-3.244,0;.886,-4.0032,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;2.1745,-1.7446,0;-.4214,-3.2586,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;
Duplicates	CHEMBL105224_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105224_p0.sdf