CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110996_p7 (11912)

Formula C₂₈H₃₂N₃O

MW 426.58

InChIKey MMUIAZULWQQRKI-NTZUWYJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 6.5295

PSA 33.71

MR 137.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.63464

PM7_Total_Energy_ev -4716.39408

PM7_Electronic_Energy_ev -44272.46032

PM7_Dipole_Debye 21.17412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.607

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 466.45

PM7_COSMO_Volue_cubic_ang 543.08

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 10.607

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -7.1725

PM7_Electronigativity_ev 7.1725

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 7.4894098485951375

OPENEYE_Name ~{N}-(2-naphthylmethyl)-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3ccc4ccccc4c3)CCC[NH+]5CCCCC5

Canonical_SMILES c1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)cccc2)CCC[NH+]1CCCCC1

InChI 1/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2/p+1/fC28H32N3O/h30H/q+1

InChI_3D 1S/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2/p+1

AuxInfo 1/1/N:1,20,4,5,2,3,21,22,26,6,9,10,7,11,8,23,24,27,28,12,13,25,17,14,16,15,18,19,29,30,31,32/E:(3,4)(7,8)(11,12)(16,17)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d6s8;d7s12s14;d9s10;s11d12;s13s16;d13;;s20;s20;s21;s22;s17;;s26;s26;d18;s23s24s27;s19s25s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:-8.3531,7.0101,0;-.3722,10.5321,0;.2756,9.7627,0;-7.5259,7.572,0;-8.2859,6.0123,0;-1.3567,10.3538,0;-.0612,8.8153,0;-2.6853,9.2366,0;-6.6223,7.1316,0;-7.3823,5.572,0;-3.0288,8.2923,0;-1.3878,7.6997,0;-4.7634,6.1629,0;-1.701,9.4132,0;-1.0522,8.6447,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-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;-8.8026,7.2291,0;-.2026,11.0024,0;.7676,9.8518,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-1.6786,10.7364,0;.2608,8.4328,0;-3.0073,9.6191,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-3.5211,8.2047,0;-1.0648,7.3181,0;-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;-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 CHEMBL110996_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p7.sdf

Formula	C₂₈H₃₂N₃O
MW	426.58
InChIKey	MMUIAZULWQQRKI-NTZUWYJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	6.5295
PSA	33.71
MR	137.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.63464
PM7_Total_Energy_ev	-4716.39408
PM7_Electronic_Energy_ev	-44272.46032
PM7_Dipole_Debye	21.17412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.607
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	466.45
PM7_COSMO_Volue_cubic_ang	543.08
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	10.607
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-7.1725
PM7_Electronigativity_ev	7.1725
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	7.4894098485951375
OPENEYE_Name	~{N}-(2-naphthylmethyl)-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3ccc4ccccc4c3)CCC[NH+]5CCCCC5
Canonical_SMILES	c1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)cccc2)CCC[NH+]1CCCCC1
InChI	1/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2/p+1/fC28H32N3O/h30H/q+1
InChI_3D	1S/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2/p+1
AuxInfo	1/1/N:1,20,4,5,2,3,21,22,26,6,9,10,7,11,8,23,24,27,28,12,13,25,17,14,16,15,18,19,29,30,31,32/E:(3,4)(7,8)(11,12)(16,17)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d6s8;d7s12s14;d9s10;s11d12;s13s16;d13;;s20;s20;s21;s22;s17;;s26;s26;d18;s23s24s27;s19s25s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:-8.3531,7.0101,0;-.3722,10.5321,0;.2756,9.7627,0;-7.5259,7.572,0;-8.2859,6.0123,0;-1.3567,10.3538,0;-.0612,8.8153,0;-2.6853,9.2366,0;-6.6223,7.1316,0;-7.3823,5.572,0;-3.0288,8.2923,0;-1.3878,7.6997,0;-4.7634,6.1629,0;-1.701,9.4132,0;-1.0522,8.6447,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-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;-8.8026,7.2291,0;-.2026,11.0024,0;.7676,9.8518,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-1.6786,10.7364,0;.2608,8.4328,0;-3.0073,9.6191,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-3.5211,8.2047,0;-1.0648,7.3181,0;-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;-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	CHEMBL110996_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p7.sdf