CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185134_p7 (2526893)

Formula C₂₂H₂₆NO₂

MW 336.45

InChIKey RCWXHDBGQZGVNI-OGFYNNPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 2.9423

PSA 30.74

MR 103.94

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.31005

PM7_Total_Energy_ev -3822.93494

PM7_Electronic_Energy_ev -30038.51872

PM7_Dipole_Debye 24.99488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 388.44

PM7_COSMO_Volue_cubic_ang 435.52

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -7.454

PM7_Electronigativity_ev 7.454

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 7.932912050256996

OPENEYE_Name diethyl-[[4-[(~{E})-(5-methoxy-1-oxo-indan-2-ylidene)methyl]phenyl]methyl]ammonium

SMILES c1cc(cc2c1C(=O)C(=Cc3ccc(cc3)C[NH+](CC)CC)C2)OC

Canonical_SMILES COc1ccc2c(c1)C/C(=Cc1ccc(cc1)C[NH+](CC)CC)/C2=O

InChI 1/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3/p+1/fC22H26NO2/h23H/q+1

InChI_3D 1S/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3/p+1/b19-12+

AuxInfo 1/1/N:17,18,19,21,22,2,3,4,5,6,1,15,16,7,20,9,11,10,14,12,8,13,23,24,25/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s7d8;s4d5;s6d7;s8;s13;s9w14;s10s14;;;;s11;s17;s18;s20s21s22;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.868,-.4979,0;6.1609,-1.0103,0;4.6584,-1.8779,0;6.6636,-1.8808,0;5.1611,-2.7484,0;;.868,1.5137,0;1.736,-.0013,0;5.1609,-1.0132,0;1.736,1.0058,0;6.1662,-2.7542,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;8.8983,-3.4861,0;5.4343,-5.4863,0;-1.732,1.0008,0;6.6662,-3.6202,0;8.0323,-3.9862,0;6.3003,-4.9863,0;7.1663,-4.4862,0;3.0028,-1.2637,0;-.8675,1.5033,0;.8677,-.9979,0;6.4103,-.5769,0;4.1584,-1.8772,0;7.1636,-1.8793,0;4.9098,-3.1806,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;2.4905,1.7736,0;3.1268,1.5668,0;8.6483,-3.0531,0;9.1483,-3.9191,0;9.3313,-3.2361,0;5.6843,-5.9193,0;5.1843,-5.0533,0;5.0013,-5.7364,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;7.0992,-3.3702,0;6.2332,-3.8703,0;8.2823,-4.4192,0;7.7823,-3.5532,0;6.0503,-4.5533,0;6.5503,-5.4193,0;7.4163,-4.9192,0;

Duplicates CHEMBL5185134_p7;CHEMBL5207442_p7;CHEMBL5209347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p7.sdf

Formula	C₂₂H₂₆NO₂
MW	336.45
InChIKey	RCWXHDBGQZGVNI-OGFYNNPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	2.9423
PSA	30.74
MR	103.94
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.31005
PM7_Total_Energy_ev	-3822.93494
PM7_Electronic_Energy_ev	-30038.51872
PM7_Dipole_Debye	24.99488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	388.44
PM7_COSMO_Volue_cubic_ang	435.52
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-7.454
PM7_Electronigativity_ev	7.454
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	7.932912050256996
OPENEYE_Name	diethyl-[[4-[(~{E})-(5-methoxy-1-oxo-indan-2-ylidene)methyl]phenyl]methyl]ammonium
SMILES	c1cc(cc2c1C(=O)C(=Cc3ccc(cc3)C[NH+](CC)CC)C2)OC
Canonical_SMILES	COc1ccc2c(c1)C/C(=Cc1ccc(cc1)C[NH+](CC)CC)/C2=O
InChI	1/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3/p+1/fC22H26NO2/h23H/q+1
InChI_3D	1S/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3/p+1/b19-12+
AuxInfo	1/1/N:17,18,19,21,22,2,3,4,5,6,1,15,16,7,20,9,11,10,14,12,8,13,23,24,25/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s7d8;s4d5;s6d7;s8;s13;s9w14;s10s14;;;;s11;s17;s18;s20s21s22;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.868,-.4979,0;6.1609,-1.0103,0;4.6584,-1.8779,0;6.6636,-1.8808,0;5.1611,-2.7484,0;;.868,1.5137,0;1.736,-.0013,0;5.1609,-1.0132,0;1.736,1.0058,0;6.1662,-2.7542,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;8.8983,-3.4861,0;5.4343,-5.4863,0;-1.732,1.0008,0;6.6662,-3.6202,0;8.0323,-3.9862,0;6.3003,-4.9863,0;7.1663,-4.4862,0;3.0028,-1.2637,0;-.8675,1.5033,0;.8677,-.9979,0;6.4103,-.5769,0;4.1584,-1.8772,0;7.1636,-1.8793,0;4.9098,-3.1806,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;2.4905,1.7736,0;3.1268,1.5668,0;8.6483,-3.0531,0;9.1483,-3.9191,0;9.3313,-3.2361,0;5.6843,-5.9193,0;5.1843,-5.0533,0;5.0013,-5.7364,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;7.0992,-3.3702,0;6.2332,-3.8703,0;8.2823,-4.4192,0;7.7823,-3.5532,0;6.0503,-4.5533,0;6.5503,-5.4193,0;7.4163,-4.9192,0;
Duplicates	CHEMBL5185134_p7;CHEMBL5207442_p7;CHEMBL5209347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p7.sdf