CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105389_s0_p7 (5591)

Formula C₂₂H₃₂NO₂

MW 342.5

InChIKey NFNIJMIIVDZZQK-AROQRFGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 2.3418

PSA 41.74

MR 104.959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.36127

PM7_Total_Energy_ev -3904.07153

PM7_Electronic_Energy_ev -35585.44778

PM7_Dipole_Debye 11.785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.157

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 357.13

PM7_COSMO_Volue_cubic_ang 472.39

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 12.157

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -7.8245

PM7_Electronigativity_ev 7.8245

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 7.065528015002885

OPENEYE_Name [(7~{R})-7-cyclopentyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-diethyl-ammonium

SMILES C(#CC[NH+](CC)CC)CCC(=O)C(c1ccccc1)(C2CCCC2)O

Canonical_SMILES CC[NH+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCC1)O)CC

InChI 1/C22H31NO2/c1-3-23(4-2)18-12-6-9-17-21(24)22(25,20-15-10-11-16-20)19-13-7-5-8-14-19/h5,7-8,13-14,20,25H,3-4,9-11,15-18H2,1-2H3/p+1/fC22H32NO2/h23H/q+1

InChI_3D 1S/C22H31NO2/c1-3-23(4-2)18-12-6-9-17-21(24)22(25,20-15-10-11-16-20)19-13-7-5-8-14-19/h5,7-8,13-14,20,25H,3-4,9-11,15-18H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:15,16,20,21,3,1,4,5,17,10,11,2,6,7,12,13,19,18,8,14,9,22,23,24,25/E:(1,2)(3,4)(7,8)(10,11)(13,14)(15,16)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12s13;;;s1;s2;s9s17;s15;s16;s8s9s14;s18s20s21;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1.4011,6.3189,0;-.6578,6.9904,0;-.9943,5.4039,0;.2119,6.4879,0;0,5.5104,0;5.732,7.9566,0;2.2679,9.9566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.866,8.4566,0;3.134,9.4566,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,6.7232,0;-1.834,6.0689,0;-.3641,7.395,0;-1.0297,7.3246,0;-1.4698,5.2492,0;-.8898,4.9149,0;.687,6.3321,0;.416,6.9444,0;.4972,5.4571,0;5.482,7.5235,0;5.982,8.3896,0;6.1651,7.7066,0;2.5179,10.3896,0;2.0179,9.5235,0;1.8349,10.2066,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;5.116,8.8896,0;4.616,8.0235,0;2.884,9.0235,0;3.384,9.8896,0;-1.25,3.3274,0;4.25,9.3896,0;

Duplicates CHEMBL105389_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105389_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105389_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105389_s0_p7.sdf

Formula	C₂₂H₃₂NO₂
MW	342.5
InChIKey	NFNIJMIIVDZZQK-AROQRFGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	2.3418
PSA	41.74
MR	104.959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.36127
PM7_Total_Energy_ev	-3904.07153
PM7_Electronic_Energy_ev	-35585.44778
PM7_Dipole_Debye	11.785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.157
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	357.13
PM7_COSMO_Volue_cubic_ang	472.39
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	12.157
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-7.8245
PM7_Electronigativity_ev	7.8245
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	7.065528015002885
OPENEYE_Name	[(7~{R})-7-cyclopentyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-diethyl-ammonium
SMILES	C(#CC[NH+](CC)CC)CCC(=O)C(c1ccccc1)(C2CCCC2)O
Canonical_SMILES	CC[NH+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCC1)O)CC
InChI	1/C22H31NO2/c1-3-23(4-2)18-12-6-9-17-21(24)22(25,20-15-10-11-16-20)19-13-7-5-8-14-19/h5,7-8,13-14,20,25H,3-4,9-11,15-18H2,1-2H3/p+1/fC22H32NO2/h23H/q+1
InChI_3D	1S/C22H31NO2/c1-3-23(4-2)18-12-6-9-17-21(24)22(25,20-15-10-11-16-20)19-13-7-5-8-14-19/h5,7-8,13-14,20,25H,3-4,9-11,15-18H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:15,16,20,21,3,1,4,5,17,10,11,2,6,7,12,13,19,18,8,14,9,22,23,24,25/E:(1,2)(3,4)(7,8)(10,11)(13,14)(15,16)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12s13;;;s1;s2;s9s17;s15;s16;s8s9s14;s18s20s21;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1.4011,6.3189,0;-.6578,6.9904,0;-.9943,5.4039,0;.2119,6.4879,0;0,5.5104,0;5.732,7.9566,0;2.2679,9.9566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.866,8.4566,0;3.134,9.4566,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,6.7232,0;-1.834,6.0689,0;-.3641,7.395,0;-1.0297,7.3246,0;-1.4698,5.2492,0;-.8898,4.9149,0;.687,6.3321,0;.416,6.9444,0;.4972,5.4571,0;5.482,7.5235,0;5.982,8.3896,0;6.1651,7.7066,0;2.5179,10.3896,0;2.0179,9.5235,0;1.8349,10.2066,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;5.116,8.8896,0;4.616,8.0235,0;2.884,9.0235,0;3.384,9.8896,0;-1.25,3.3274,0;4.25,9.3896,0;
Duplicates	CHEMBL105389_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105389_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105389_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105389_s0_p7.sdf