CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190813_m1 (2533072)

Formula C₂₁H₂₆NO

MW 308.44

InChIKey WESGVHHRAFNWER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.435

PSA 9.23

MR 102.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.21192

PM7_Total_Energy_ev -3404.20804

PM7_Electronic_Energy_ev -25868.38425

PM7_Dipole_Debye 25.3043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 370.59

PM7_COSMO_Volue_cubic_ang 413.06

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 6.483

PM7_Global_Hardness_ev 3.2415

PM7_Global_Softness_ev 0.30849915162733305

PM7_Chemical_Potential_ev -7.3285

PM7_Electronigativity_ev 7.3285

PM7_Back_Donation_Energy_ev -0.810375

PM7_Electrophilicity_ev 8.28426843282431

OPENEYE_Name 1-methyl-1-[2-[4-[(~{E})-styryl]phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+]3(CCCC3)C

Canonical_SMILES C[N+]1(CCOc2ccc(cc2)/C=C/c2ccccc2)CCCC1

InChI 1/C21H26NO/c1-22(15-5-6-16-22)17-18-23-21-13-11-20(12-14-21)10-9-19-7-3-2-4-8-19/h2-4,7-14H,5-6,15-18H2,1H3/q+1

InChI_3D 1S/C21H26NO/c1-22(15-5-6-16-22)17-18-23-21-13-11-20(12-14-21)10-9-19-7-3-2-4-8-19/h2-4,7-14H,5-6,15-18H2,1H3/q+1/b10-9+

AuxInfo 1/0/N:19,1,2,3,15,16,4,5,13,14,6,7,8,9,17,18,20,21,10,11,12,22,23/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:22+1/rA:49nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s15;s15;s16;;;s20;s17s18s19s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:10.5447,3.6218,0;9.8784,2.8761,0;10.2376,4.5735,0;8.895,3.0842,0;9.2542,4.7816,0;5.2864,2.9626,0;5.6456,4.66,0;4.303,3.1708,0;4.6622,4.8682,0;8.5779,4.038,0;5.9527,3.7083,0;3.9859,4.1246,0;7.5995,4.245,0;6.9311,3.5013,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;2.3391,3.5879,0;.5008,1.5426,0;3.0076,4.3316,0;11.0339,3.5182,0;10.034,2.4009,0;10.5724,4.9449,0;8.5618,2.7113,0;9.1006,5.2574,0;5.442,2.4875,0;5.9804,5.0314,0;3.9698,2.7979,0;4.5087,5.344,0;7.4446,4.7204,0;7.086,3.0259,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;2.0425,2.5099,0;1.2988,3.1784,0;1.9672,3.9221,0;2.711,3.2536,0;

Duplicates CHEMBL5190813_m1;CHEMBL5222080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190813_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190813_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190813_m1.sdf

Formula	C₂₁H₂₆NO
MW	308.44
InChIKey	WESGVHHRAFNWER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.435
PSA	9.23
MR	102.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.21192
PM7_Total_Energy_ev	-3404.20804
PM7_Electronic_Energy_ev	-25868.38425
PM7_Dipole_Debye	25.3043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	370.59
PM7_COSMO_Volue_cubic_ang	413.06
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	6.483
PM7_Global_Hardness_ev	3.2415
PM7_Global_Softness_ev	0.30849915162733305
PM7_Chemical_Potential_ev	-7.3285
PM7_Electronigativity_ev	7.3285
PM7_Back_Donation_Energy_ev	-0.810375
PM7_Electrophilicity_ev	8.28426843282431
OPENEYE_Name	1-methyl-1-[2-[4-[(~{E})-styryl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+]3(CCCC3)C
Canonical_SMILES	C[N+]1(CCOc2ccc(cc2)/C=C/c2ccccc2)CCCC1
InChI	1/C21H26NO/c1-22(15-5-6-16-22)17-18-23-21-13-11-20(12-14-21)10-9-19-7-3-2-4-8-19/h2-4,7-14H,5-6,15-18H2,1H3/q+1
InChI_3D	1S/C21H26NO/c1-22(15-5-6-16-22)17-18-23-21-13-11-20(12-14-21)10-9-19-7-3-2-4-8-19/h2-4,7-14H,5-6,15-18H2,1H3/q+1/b10-9+
AuxInfo	1/0/N:19,1,2,3,15,16,4,5,13,14,6,7,8,9,17,18,20,21,10,11,12,22,23/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:22+1/rA:49nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s15;s15;s16;;;s20;s17s18s19s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:10.5447,3.6218,0;9.8784,2.8761,0;10.2376,4.5735,0;8.895,3.0842,0;9.2542,4.7816,0;5.2864,2.9626,0;5.6456,4.66,0;4.303,3.1708,0;4.6622,4.8682,0;8.5779,4.038,0;5.9527,3.7083,0;3.9859,4.1246,0;7.5995,4.245,0;6.9311,3.5013,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;2.3391,3.5879,0;.5008,1.5426,0;3.0076,4.3316,0;11.0339,3.5182,0;10.034,2.4009,0;10.5724,4.9449,0;8.5618,2.7113,0;9.1006,5.2574,0;5.442,2.4875,0;5.9804,5.0314,0;3.9698,2.7979,0;4.5087,5.344,0;7.4446,4.7204,0;7.086,3.0259,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;2.0425,2.5099,0;1.2988,3.1784,0;1.9672,3.9221,0;2.711,3.2536,0;
Duplicates	CHEMBL5190813_m1;CHEMBL5222080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190813_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190813_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190813_m1.sdf