CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108716_p0 (9335)

Formula C₂₅H₃₁N₃O₂

MW 405.54

InChIKey NIFMHUZRWOEKJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.1707

PSA 41.74

MR 125.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.17836

PM7_Total_Energy_ev -4635.81975

PM7_Electronic_Energy_ev -41726.57308

PM7_Dipole_Debye 6.81492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 433.63

PM7_COSMO_Volue_cubic_ang 533.02

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.2127043956043955

OPENEYE_Name ~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCCN4CCCCC4

Canonical_SMILES COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCCN1CCCCC1

InChI 1/C25H31N3O2/c1-29-23-13-8-10-21(18-23)20-28(17-9-16-27-14-6-3-7-15-27)25-19-24(26-30-25)22-11-4-2-5-12-22/h2,4-5,8,10-13,18-19H,3,6-7,9,14-17,20H2,1H3

InChI_3D 1S/C25H31N3O2/c1-29-23-13-8-10-21(18-23)20-28(17-9-16-27-14-6-3-7-15-27)25-19-24(26-30-25)22-11-4-2-5-12-22/h2,4-5,8,10-13,18-19H,3,6-7,9,14-17,20H2,1H3

AuxInfo 1/0/N:21,1,16,2,3,17,18,4,23,7,5,6,8,19,20,24,25,9,10,22,12,11,13,14,15,26,27,28,30,29/E:(4,5)(6,7)(11,12)(14,15)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;s16;s16;s17;s18;;s12;;s23;s23;d14;s19s20s24;s15s22s25;s15s26;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.167,10.4659,0;-2.1724,10.3627,0;-3.7585,9.6595,0;2.5974,8.5142,0;-1.765,9.4437,0;-3.3511,8.7406,0;1.7335,8.0104,0;3.4686,8.0129,0;2.6033,6.5091,0;-.9675,7.5052,0;-2.3523,8.628,0;1.732,7.0104,0;3.476,7.0078,0;-1.9471,7.7138,0;-.866,6.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2081,7.0103,0;.866,6.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;-2.4503,6.8478,0;0,2.0104,0;0,6.0104,0;-1.7787,6.1007,0;4.3428,6.509,0;-3.3697,10.923,0;-1.8784,10.7671,0;-4.2556,9.7133,0;2.5959,9.0142,0;-1.2677,9.3921,0;-3.6469,8.3374,0;1.3001,8.2598,0;3.9005,8.2648,0;2.6026,6.0091,0;-.5954,7.8391,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.9574,7.4429,0;5.4587,6.5776,0;5.6407,7.2609,0;1.116,6.0774,0;.616,6.9434,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL108716_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p0.sdf

Formula	C₂₅H₃₁N₃O₂
MW	405.54
InChIKey	NIFMHUZRWOEKJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.1707
PSA	41.74
MR	125.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.17836
PM7_Total_Energy_ev	-4635.81975
PM7_Electronic_Energy_ev	-41726.57308
PM7_Dipole_Debye	6.81492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	433.63
PM7_COSMO_Volue_cubic_ang	533.02
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.2127043956043955
OPENEYE_Name	~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCCN4CCCCC4
Canonical_SMILES	COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCCN1CCCCC1
InChI	1/C25H31N3O2/c1-29-23-13-8-10-21(18-23)20-28(17-9-16-27-14-6-3-7-15-27)25-19-24(26-30-25)22-11-4-2-5-12-22/h2,4-5,8,10-13,18-19H,3,6-7,9,14-17,20H2,1H3
InChI_3D	1S/C25H31N3O2/c1-29-23-13-8-10-21(18-23)20-28(17-9-16-27-14-6-3-7-15-27)25-19-24(26-30-25)22-11-4-2-5-12-22/h2,4-5,8,10-13,18-19H,3,6-7,9,14-17,20H2,1H3
AuxInfo	1/0/N:21,1,16,2,3,17,18,4,23,7,5,6,8,19,20,24,25,9,10,22,12,11,13,14,15,26,27,28,30,29/E:(4,5)(6,7)(11,12)(14,15)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;s16;s16;s17;s18;;s12;;s23;s23;d14;s19s20s24;s15s22s25;s15s26;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.167,10.4659,0;-2.1724,10.3627,0;-3.7585,9.6595,0;2.5974,8.5142,0;-1.765,9.4437,0;-3.3511,8.7406,0;1.7335,8.0104,0;3.4686,8.0129,0;2.6033,6.5091,0;-.9675,7.5052,0;-2.3523,8.628,0;1.732,7.0104,0;3.476,7.0078,0;-1.9471,7.7138,0;-.866,6.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2081,7.0103,0;.866,6.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;-2.4503,6.8478,0;0,2.0104,0;0,6.0104,0;-1.7787,6.1007,0;4.3428,6.509,0;-3.3697,10.923,0;-1.8784,10.7671,0;-4.2556,9.7133,0;2.5959,9.0142,0;-1.2677,9.3921,0;-3.6469,8.3374,0;1.3001,8.2598,0;3.9005,8.2648,0;2.6026,6.0091,0;-.5954,7.8391,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.9574,7.4429,0;5.4587,6.5776,0;5.6407,7.2609,0;1.116,6.0774,0;.616,6.9434,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL108716_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p0.sdf