CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109587_p0 (10309)

Formula C₂₇H₂₉N₃O₂

MW 427.55

InChIKey COVGJOXMRYTEEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

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 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.6265

PSA 41.74

MR 133.663

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.20899

PM7_Total_Energy_ev -4852.67249

PM7_Electronic_Energy_ev -44398.36865

PM7_Dipole_Debye 4.24552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.001

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 445.3

PM7_COSMO_Volue_cubic_ang 548.03

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.001

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.1295

PM7_Electronigativity_ev 4.1295

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.202346667958156

OPENEYE_Name ~{N}-[3-[(3~{Z},5~{Z},7~{Z})-2~{H}-azocin-1-yl]propyl]-~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCCN4C=CC=CC=CC4

Canonical_SMILES COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCCN1CC=CC=CC=C1

InChI 1/C27H29N3O2/c1-31-25-15-10-12-23(20-25)22-30(19-11-18-29-16-8-3-2-4-9-17-29)27-21-26(28-32-27)24-13-6-5-7-14-24/h2-10,12-16,20-21H,11,17-19,22H2,1H3

InChI_3D 1S/C27H29N3O2/c1-31-25-15-10-12-23(20-25)22-30(19-11-18-29-16-8-3-2-4-9-17-29)27-21-26(28-32-27)24-13-6-5-7-14-24/h2-10,12-16,20-21H,11,17-19,22H2,1H3/b3-2-,9-4-,16-8-

AuxInfo 1/0/N:23,16,17,18,1,2,3,19,20,4,25,7,5,6,8,21,22,26,27,9,10,24,12,11,13,14,15,28,29,30,32,31/E:(6,7)(13,14)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;w16;s16;s17;w18;w19;s20;;s12;;s25;s25;d14;s21s22s26;s15s24s27;s15s28;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:1.3243,11.4501,0;2.2038,10.9741,0;.4693,10.9314,0;5.9033,7.4413,0;2.2285,9.9692,0;.4941,9.9265,0;4.9124,7.3064,0;6.5164,6.6448,0;5.1416,5.5865,0;2.2236,7.873,0;1.3738,9.4403,0;4.5284,6.383,0;6.1387,5.7133,0;1.3984,8.4406,0;1.9368,6.9151,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;7.7399,5.0529,0;3.537,6.2524,0;1.7803,4.274,0;1.3977,3.3501,0;2.163,5.1979,0;.6022,7.8331,0;1.0151,2.4262,0;2.5456,6.1218,0;.9368,6.8858,0;6.7487,4.9209,0;1.312,11.9499,0;2.6301,11.2353,0;.0306,11.1712,0;6.0933,7.9038,0;2.6683,9.7312,0;.0666,9.6671,0;4.6074,7.7026,0;7.0119,6.7122,0;4.9496,5.1248,0;2.6952,8.0392,0;-.1913,-.4619,0;-1.1731,.5204,0;1.1972,-.4616,0;-1.1668,1.9089,0;2.1769,.5228,0;-.1804,2.8885,0;1.9773,2.1478,0;2.208,1.5829,0;7.6739,5.5485,0;7.8059,4.5573,0;8.2355,5.1189,0;3.6023,5.7567,0;3.4717,6.7481,0;1.3184,4.4653,0;2.2423,4.0827,0;1.8597,3.1588,0;.9358,3.5414,0;1.701,5.3892,0;2.6249,5.0066,0;

Duplicates CHEMBL109587_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p0.sdf

Formula	C₂₇H₂₉N₃O₂
MW	427.55
InChIKey	COVGJOXMRYTEEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
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	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.6265
PSA	41.74
MR	133.663
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.20899
PM7_Total_Energy_ev	-4852.67249
PM7_Electronic_Energy_ev	-44398.36865
PM7_Dipole_Debye	4.24552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.001
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	445.3
PM7_COSMO_Volue_cubic_ang	548.03
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.001
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.1295
PM7_Electronigativity_ev	4.1295
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.202346667958156
OPENEYE_Name	~{N}-[3-[(3~{Z},5~{Z},7~{Z})-2~{H}-azocin-1-yl]propyl]-~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCCN4C=CC=CC=CC4
Canonical_SMILES	COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCCN1CC=CC=CC=C1
InChI	1/C27H29N3O2/c1-31-25-15-10-12-23(20-25)22-30(19-11-18-29-16-8-3-2-4-9-17-29)27-21-26(28-32-27)24-13-6-5-7-14-24/h2-10,12-16,20-21H,11,17-19,22H2,1H3
InChI_3D	1S/C27H29N3O2/c1-31-25-15-10-12-23(20-25)22-30(19-11-18-29-16-8-3-2-4-9-17-29)27-21-26(28-32-27)24-13-6-5-7-14-24/h2-10,12-16,20-21H,11,17-19,22H2,1H3/b3-2-,9-4-,16-8-
AuxInfo	1/0/N:23,16,17,18,1,2,3,19,20,4,25,7,5,6,8,21,22,26,27,9,10,24,12,11,13,14,15,28,29,30,32,31/E:(6,7)(13,14)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;w16;s16;s17;w18;w19;s20;;s12;;s25;s25;d14;s21s22s26;s15s24s27;s15s28;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:1.3243,11.4501,0;2.2038,10.9741,0;.4693,10.9314,0;5.9033,7.4413,0;2.2285,9.9692,0;.4941,9.9265,0;4.9124,7.3064,0;6.5164,6.6448,0;5.1416,5.5865,0;2.2236,7.873,0;1.3738,9.4403,0;4.5284,6.383,0;6.1387,5.7133,0;1.3984,8.4406,0;1.9368,6.9151,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;7.7399,5.0529,0;3.537,6.2524,0;1.7803,4.274,0;1.3977,3.3501,0;2.163,5.1979,0;.6022,7.8331,0;1.0151,2.4262,0;2.5456,6.1218,0;.9368,6.8858,0;6.7487,4.9209,0;1.312,11.9499,0;2.6301,11.2353,0;.0306,11.1712,0;6.0933,7.9038,0;2.6683,9.7312,0;.0666,9.6671,0;4.6074,7.7026,0;7.0119,6.7122,0;4.9496,5.1248,0;2.6952,8.0392,0;-.1913,-.4619,0;-1.1731,.5204,0;1.1972,-.4616,0;-1.1668,1.9089,0;2.1769,.5228,0;-.1804,2.8885,0;1.9773,2.1478,0;2.208,1.5829,0;7.6739,5.5485,0;7.8059,4.5573,0;8.2355,5.1189,0;3.6023,5.7567,0;3.4717,6.7481,0;1.3184,4.4653,0;2.2423,4.0827,0;1.8597,3.1588,0;.9358,3.5414,0;1.701,5.3892,0;2.6249,5.0066,0;
Duplicates	CHEMBL109587_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p0.sdf