CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108716_p7 (9336)

Formula C₂₅H₃₂N₃O₂

MW 406.55

InChIKey NIFMHUZRWOEKJW-YPECOVBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.3849

PSA 42.94

MR 126.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.79956

PM7_Total_Energy_ev -4643.37176

PM7_Electronic_Energy_ev -43939.56043

PM7_Dipole_Debye 16.66221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.979

PM7_LUMO_Energy_ev -3.452

PM7_COSMO_Area_square_ang 416.05

PM7_COSMO_Volue_cubic_ang 520.23

PM7_Electron_Affinity_ev 3.452

PM7_Ionization_Energy_ev 10.979

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 6.916891224923608

OPENEYE_Name ~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCC[NH+]4CCCCC4

Canonical_SMILES COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCC[NH+]1CCCCC1

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/p+1/fC25H32N3O2/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-8.3531,7.0101,0;-7.5259,7.572,0;-8.2859,6.0123,0;-2.6872,9.2314,0;-6.6223,7.1316,0;-7.3823,5.572,0;-3.0233,8.2896,0;-1.6978,9.4094,0;-1.3907,7.7018,0;-4.7634,6.1629,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-1.0446,8.6454,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2784,9.7633,0;-2.7202,6.5835,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.4739,4.7048,0;0,2.0104,0;-3.0604,5.6431,0;-4.4789,4.5662,0;-.0604,8.8224,0;-8.8026,7.2291,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-3.0104,9.6129,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-3.5154,8.2011,0;-1.5298,9.8803,0;-1.0692,7.3189,0;-4.6939,6.658,0;.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;-.192,9.9327,0;.7488,9.5939,0;.4478,10.2337,0;-2.25,6.4134,0;-3.1904,6.7535,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL108716_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p7.sdf

Formula	C₂₅H₃₂N₃O₂
MW	406.55
InChIKey	NIFMHUZRWOEKJW-YPECOVBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.3849
PSA	42.94
MR	126.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.79956
PM7_Total_Energy_ev	-4643.37176
PM7_Electronic_Energy_ev	-43939.56043
PM7_Dipole_Debye	16.66221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.979
PM7_LUMO_Energy_ev	-3.452
PM7_COSMO_Area_square_ang	416.05
PM7_COSMO_Volue_cubic_ang	520.23
PM7_Electron_Affinity_ev	3.452
PM7_Ionization_Energy_ev	10.979
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	6.916891224923608
OPENEYE_Name	~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCC[NH+]4CCCCC4
Canonical_SMILES	COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCC[NH+]1CCCCC1
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/p+1/fC25H32N3O2/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-8.3531,7.0101,0;-7.5259,7.572,0;-8.2859,6.0123,0;-2.6872,9.2314,0;-6.6223,7.1316,0;-7.3823,5.572,0;-3.0233,8.2896,0;-1.6978,9.4094,0;-1.3907,7.7018,0;-4.7634,6.1629,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-1.0446,8.6454,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2784,9.7633,0;-2.7202,6.5835,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.4739,4.7048,0;0,2.0104,0;-3.0604,5.6431,0;-4.4789,4.5662,0;-.0604,8.8224,0;-8.8026,7.2291,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-3.0104,9.6129,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-3.5154,8.2011,0;-1.5298,9.8803,0;-1.0692,7.3189,0;-4.6939,6.658,0;.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;-.192,9.9327,0;.7488,9.5939,0;.4478,10.2337,0;-2.25,6.4134,0;-3.1904,6.7535,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL108716_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108716_p7.sdf