CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101697_p7 (1826)

Formula C₂₂H₂₆NO₂

MW 336.45

InChIKey RWECRWJMPZAKFN-OGFYNNPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

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 3.94

logP 1.8098

PSA 41.74

MR 102.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.67404

PM7_Total_Energy_ev -3821.88601

PM7_Electronic_Energy_ev -33042.81447

PM7_Dipole_Debye 12.05121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.934

PM7_LUMO_Energy_ev -3.405

PM7_COSMO_Area_square_ang 352.68

PM7_COSMO_Volue_cubic_ang 447.25

PM7_Electron_Affinity_ev 3.405

PM7_Ionization_Energy_ev 11.934

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -7.6695

PM7_Electronigativity_ev 7.6695

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 6.8966151072810415

OPENEYE_Name (~{R})-ethyl-(7-hydroxy-6-oxo-7,7-diphenyl-hept-2-ynyl)-methyl-ammonium

SMILES C(#CC[NH+](C)CC)CCC(=O)C(c1ccccc1)(c2ccccc2)O

Canonical_SMILES CC[N@H+](CC#CCCC(=O)C(c1ccccc1)(c1ccccc1)O)C

InChI 1/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3/p+1/fC22H26NO2/h23H/q+1

InChI_3D 1S/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,21,3,4,1,5,6,7,8,18,2,9,10,11,12,20,19,13,14,15,22,23,24,25/E:(4,5)(7,8,9,10)(13,14,15,16)(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s1;s2;s15s18;s16;s13s14s15;s17s19s21;d15;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.5,6.3585,0;3,7.2245,0;;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;5,10.6886,0;3.134,9.4566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;5.433,10.4386,0;5.25,11.1216,0;4.567,10.9386,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;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;4.067,10.0726,0;4.933,9.5726,0;-1.25,4.1934,0;4.433,8.7066,0;

Duplicates CHEMBL101697_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p7.sdf

Formula	C₂₂H₂₆NO₂
MW	336.45
InChIKey	RWECRWJMPZAKFN-OGFYNNPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
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	3.94
logP	1.8098
PSA	41.74
MR	102.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.67404
PM7_Total_Energy_ev	-3821.88601
PM7_Electronic_Energy_ev	-33042.81447
PM7_Dipole_Debye	12.05121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.934
PM7_LUMO_Energy_ev	-3.405
PM7_COSMO_Area_square_ang	352.68
PM7_COSMO_Volue_cubic_ang	447.25
PM7_Electron_Affinity_ev	3.405
PM7_Ionization_Energy_ev	11.934
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-7.6695
PM7_Electronigativity_ev	7.6695
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	6.8966151072810415
OPENEYE_Name	(~{R})-ethyl-(7-hydroxy-6-oxo-7,7-diphenyl-hept-2-ynyl)-methyl-ammonium
SMILES	C(#CC[NH+](C)CC)CCC(=O)C(c1ccccc1)(c2ccccc2)O
Canonical_SMILES	CC[N@H+](CC#CCCC(=O)C(c1ccccc1)(c1ccccc1)O)C
InChI	1/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3/p+1/fC22H26NO2/h23H/q+1
InChI_3D	1S/C22H25NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,25H,3,11,17-18H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,21,3,4,1,5,6,7,8,18,2,9,10,11,12,20,19,13,14,15,22,23,24,25/E:(4,5)(7,8,9,10)(13,14,15,16)(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s1;s2;s15s18;s16;s13s14s15;s17s19s21;d15;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:2.5,6.3585,0;3,7.2245,0;;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;5,10.6886,0;3.134,9.4566,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;5.433,10.4386,0;5.25,11.1216,0;4.567,10.9386,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;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;4.067,10.0726,0;4.933,9.5726,0;-1.25,4.1934,0;4.433,8.7066,0;
Duplicates	CHEMBL101697_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101697_p7.sdf