CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100052_p7 (56)

Formula C₂₅H₂₆NO

MW 356.49

InChIKey LXIPAAJKLDMQAA-MAWPLCFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.0556

PSA 21.51

MR 115.723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.03627

PM7_Total_Energy_ev -3896.68164

PM7_Electronic_Energy_ev -33221.58632

PM7_Dipole_Debye 4.50148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.139

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 384.36

PM7_COSMO_Volue_cubic_ang 452.48

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 11.139

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -7.28

PM7_Electronigativity_ev 7.28

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 6.866856698626587

OPENEYE_Name 1'-[2-(1-naphthyl)ethyl]spiro[indane-2,4'-piperidin-1-ium]-1-one

SMILES c1ccc2c(c1)cccc2CC[NH+]3CCC4(C(=O)c5ccccc5C4)CC3

Canonical_SMILES O=C1c2ccccc2C[C@@]21CC[N@@H+](CC2)CCc1cccc2c1cccc2

InChI 1/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2/p+1/fC25H26NO/h26H/q+1

InChI_3D 1S/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2/p+1

AuxInfo 1/1/N:1,4,2,3,5,6,10,8,11,7,9,24,19,20,25,21,22,18,12,16,15,13,14,17,23,26,27/E:(13,14)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;;s19;s20;s17s18s19s20;s16;s24;s21s22s25;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:5.7062,1.3588,0;4.9314,.7176,0;-5.309,-.471,0;-5.3039,.5392,0;3.4891,4.0344,0;5.5364,2.3448,0;3.9868,1.0625,0;4.4305,3.6829,0;-4.4414,-.9778,0;-4.4312,1.0428,0;2.7151,3.3922,0;4.5987,2.6971,0;3.8247,2.0549,0;-3.5649,-.4846,0;-3.5581,.5304,0;2.8826,2.3985,0;-2.6016,-.8047,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;2.1139,1.7589,0;1.3452,1.1193,0;;-2.2969,-1.7571,0;6.1751,1.1853,0;5.0163,.2249,0;-5.7433,-.7188,0;-5.7363,.7903,0;3.4057,4.5274,0;5.9217,2.6635,0;3.6016,.7437,0;4.8157,4.0016,0;-4.4454,-1.4778,0;-4.4294,1.5428,0;2.2464,3.5663,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;2.4337,1.3746,0;1.7941,2.1433,0;1.665,.735,0;1.0254,1.5037,0;.3814,-.3233,0;

Duplicates CHEMBL100052_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p7.sdf

Formula	C₂₅H₂₆NO
MW	356.49
InChIKey	LXIPAAJKLDMQAA-MAWPLCFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.0556
PSA	21.51
MR	115.723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.03627
PM7_Total_Energy_ev	-3896.68164
PM7_Electronic_Energy_ev	-33221.58632
PM7_Dipole_Debye	4.50148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.139
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	384.36
PM7_COSMO_Volue_cubic_ang	452.48
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	11.139
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-7.28
PM7_Electronigativity_ev	7.28
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	6.866856698626587
OPENEYE_Name	1'-[2-(1-naphthyl)ethyl]spiro[indane-2,4'-piperidin-1-ium]-1-one
SMILES	c1ccc2c(c1)cccc2CC[NH+]3CCC4(C(=O)c5ccccc5C4)CC3
Canonical_SMILES	O=C1c2ccccc2C[C@@]21CC[N@@H+](CC2)CCc1cccc2c1cccc2
InChI	1/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2/p+1/fC25H26NO/h26H/q+1
InChI_3D	1S/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2/p+1
AuxInfo	1/1/N:1,4,2,3,5,6,10,8,11,7,9,24,19,20,25,21,22,18,12,16,15,13,14,17,23,26,27/E:(13,14)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;;s19;s20;s17s18s19s20;s16;s24;s21s22s25;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:5.7062,1.3588,0;4.9314,.7176,0;-5.309,-.471,0;-5.3039,.5392,0;3.4891,4.0344,0;5.5364,2.3448,0;3.9868,1.0625,0;4.4305,3.6829,0;-4.4414,-.9778,0;-4.4312,1.0428,0;2.7151,3.3922,0;4.5987,2.6971,0;3.8247,2.0549,0;-3.5649,-.4846,0;-3.5581,.5304,0;2.8826,2.3985,0;-2.6016,-.8047,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;2.1139,1.7589,0;1.3452,1.1193,0;;-2.2969,-1.7571,0;6.1751,1.1853,0;5.0163,.2249,0;-5.7433,-.7188,0;-5.7363,.7903,0;3.4057,4.5274,0;5.9217,2.6635,0;3.6016,.7437,0;4.8157,4.0016,0;-4.4454,-1.4778,0;-4.4294,1.5428,0;2.2464,3.5663,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;2.4337,1.3746,0;1.7941,2.1433,0;1.665,.735,0;1.0254,1.5037,0;.3814,-.3233,0;
Duplicates	CHEMBL100052_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p7.sdf