CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109587_p7 (10310)

Formula C₂₇H₃₀N₃O₂

MW 428.55

InChIKey COVGJOXMRYTEEO-FYKDGKTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

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 5.9

logP 5.8407

PSA 42.94

MR 134.626

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.19363

PM7_Total_Energy_ev -4859.38803

PM7_Electronic_Energy_ev -45406.3364

PM7_Dipole_Debye 19.19577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.823

PM7_LUMO_Energy_ev -4.338

PM7_COSMO_Area_square_ang 439.41

PM7_COSMO_Volue_cubic_ang 547.03

PM7_Electron_Affinity_ev 4.338

PM7_Ionization_Energy_ev 10.823

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -7.5805

PM7_Electronigativity_ev 7.5805

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 8.86106094834233

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

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCC[NH+]4C=CC=CC=CC4

Canonical_SMILES COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCC[NH+]1CC=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/p+1/fC27H30N3O2/h29H/q+1

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/p+1/b3-2-,9-4-,16-8-

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-4.427,10.4981,0;-3.4395,10.6558,0;-4.7895,9.5661,0;1.6462,10.1051,0;-2.8081,9.8737,0;-4.1582,8.7839,0;.9422,9.3949,0;2.6175,9.8464,0;2.171,8.1699,0;-1.536,8.2076,0;-3.1642,8.9337,0;1.1996,8.4286,0;2.8848,8.8775,0;-2.5361,8.1556,0;-1.1804,7.2731,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;4.5572,9.3283,0;.4926,7.7214,0;.3032,5.0825,0;.5621,4.1165,0;.0444,6.0484,0;-2.7981,7.1889,0;1.0151,2.4262,0;-.2145,7.0143,0;-1.9559,6.6411,0;3.8512,8.6201,0;-4.741,10.8872,0;-3.2602,11.1226,0;-5.2836,9.4894,0;1.5154,10.5877,0;-2.3144,9.9526,0;-4.3394,8.3179,0;.459,9.5236,0;2.9695,10.2015,0;2.2997,7.6867,0;-1.263,8.6265,0;-.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;4.9113,8.9752,0;4.2031,9.6813,0;4.9102,9.6823,0;.8461,7.3679,0;.139,8.075,0;-.1797,4.953,0;.7862,5.2119,0;1.045,4.246,0;.0791,3.9871,0;-.4386,5.9189,0;.5273,6.1778,0;1.4481,2.6762,0;

Duplicates CHEMBL109587_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p7.sdf

Formula	C₂₇H₃₀N₃O₂
MW	428.55
InChIKey	COVGJOXMRYTEEO-FYKDGKTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
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	5.9
logP	5.8407
PSA	42.94
MR	134.626
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.19363
PM7_Total_Energy_ev	-4859.38803
PM7_Electronic_Energy_ev	-45406.3364
PM7_Dipole_Debye	19.19577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.823
PM7_LUMO_Energy_ev	-4.338
PM7_COSMO_Area_square_ang	439.41
PM7_COSMO_Volue_cubic_ang	547.03
PM7_Electron_Affinity_ev	4.338
PM7_Ionization_Energy_ev	10.823
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-7.5805
PM7_Electronigativity_ev	7.5805
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	8.86106094834233
OPENEYE_Name	~{N}-[3-[(1~{S},3~{Z},5~{Z},7~{Z})-1,2-dihydroazocin-1-ium-1-yl]propyl]-~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCC[NH+]4C=CC=CC=CC4
Canonical_SMILES	COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCC[NH+]1CC=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/p+1/fC27H30N3O2/h29H/q+1
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/p+1/b3-2-,9-4-,16-8-
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-4.427,10.4981,0;-3.4395,10.6558,0;-4.7895,9.5661,0;1.6462,10.1051,0;-2.8081,9.8737,0;-4.1582,8.7839,0;.9422,9.3949,0;2.6175,9.8464,0;2.171,8.1699,0;-1.536,8.2076,0;-3.1642,8.9337,0;1.1996,8.4286,0;2.8848,8.8775,0;-2.5361,8.1556,0;-1.1804,7.2731,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;4.5572,9.3283,0;.4926,7.7214,0;.3032,5.0825,0;.5621,4.1165,0;.0444,6.0484,0;-2.7981,7.1889,0;1.0151,2.4262,0;-.2145,7.0143,0;-1.9559,6.6411,0;3.8512,8.6201,0;-4.741,10.8872,0;-3.2602,11.1226,0;-5.2836,9.4894,0;1.5154,10.5877,0;-2.3144,9.9526,0;-4.3394,8.3179,0;.459,9.5236,0;2.9695,10.2015,0;2.2997,7.6867,0;-1.263,8.6265,0;-.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;4.9113,8.9752,0;4.2031,9.6813,0;4.9102,9.6823,0;.8461,7.3679,0;.139,8.075,0;-.1797,4.953,0;.7862,5.2119,0;1.045,4.246,0;.0791,3.9871,0;-.4386,5.9189,0;.5273,6.1778,0;1.4481,2.6762,0;
Duplicates	CHEMBL109587_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109587_p7.sdf