CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193899_m1 (2536452)

Formula C₂₁H₂₆NO₂

MW 324.44

InChIKey FBTSLPXYWKHFJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.6714

PSA 18.46

MR 103.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.1511

PM7_Total_Energy_ev -3698.96598

PM7_Electronic_Energy_ev -27994.93177

PM7_Dipole_Debye 22.2669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev -4.327

PM7_COSMO_Area_square_ang 379.6

PM7_COSMO_Volue_cubic_ang 421.68

PM7_Electron_Affinity_ev 4.327

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 6.267

PM7_Global_Hardness_ev 3.1335

PM7_Global_Softness_ev 0.31913196106590075

PM7_Chemical_Potential_ev -7.4605

PM7_Electronigativity_ev 7.4605

PM7_Back_Donation_Energy_ev -0.783375

PM7_Electrophilicity_ev 8.881292524333812

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

SMILES c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+]3(CCOCC3)C

Canonical_SMILES C[N+]1(CCOc2ccc(cc2)/C=C/c2ccccc2)CCOCC1

InChI 1/C21H26NO2/c1-22(13-16-23-17-14-22)15-18-24-21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-12H,13-18H2,1H3/q+1

InChI_3D 1S/C21H26NO2/c1-22(13-16-23-17-14-22)15-18-24-21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-12H,13-18H2,1H3/q+1/b8-7+

AuxInfo 1/0/N:19,1,2,3,4,5,13,14,6,7,8,9,15,16,20,17,18,21,10,11,12,22,23,24/E:(3,4)(5,6)(9,10)(11,12)(13,14)(16,17)/CRV:22+1/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;;s15;s16;;;s20;s15s16s19s20;s17s18;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:1.5096,-10.7342,0;.8653,-9.9694,0;2.4951,-10.5644,0;1.21,-9.0252,0;2.8398,-9.6201,0;1.5985,-5.4355,0;3.2283,-6.0305,0;1.9432,-4.4913,0;3.573,-5.0863,0;2.199,-8.8457,0;2.2428,-6.2004,0;2.9322,-4.3119,0;2.5419,-7.9064,0;1.8999,-7.1397,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.2255,-1.2642,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;3.2752,-3.3725,0;1.3381,-11.2039,0;.3729,-10.0565,0;2.8156,-10.9482,0;.8879,-8.6428,0;3.3325,-9.5352,0;1.1062,-5.5226,0;3.5488,-6.4143,0;1.6211,-4.1089,0;4.0658,-5.0014,0;3.0344,-7.82,0;1.4074,-7.2261,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;

Duplicates CHEMBL5193899_m1;CHEMBL5222426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193899_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193899_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193899_m1.sdf

Formula	C₂₁H₂₆NO₂
MW	324.44
InChIKey	FBTSLPXYWKHFJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.6714
PSA	18.46
MR	103.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.1511
PM7_Total_Energy_ev	-3698.96598
PM7_Electronic_Energy_ev	-27994.93177
PM7_Dipole_Debye	22.2669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	-4.327
PM7_COSMO_Area_square_ang	379.6
PM7_COSMO_Volue_cubic_ang	421.68
PM7_Electron_Affinity_ev	4.327
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	6.267
PM7_Global_Hardness_ev	3.1335
PM7_Global_Softness_ev	0.31913196106590075
PM7_Chemical_Potential_ev	-7.4605
PM7_Electronigativity_ev	7.4605
PM7_Back_Donation_Energy_ev	-0.783375
PM7_Electrophilicity_ev	8.881292524333812
OPENEYE_Name	4-methyl-4-[2-[4-[(~{E})-styryl]phenoxy]ethyl]morpholin-4-ium
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+]3(CCOCC3)C
Canonical_SMILES	C[N+]1(CCOc2ccc(cc2)/C=C/c2ccccc2)CCOCC1
InChI	1/C21H26NO2/c1-22(13-16-23-17-14-22)15-18-24-21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-12H,13-18H2,1H3/q+1
InChI_3D	1S/C21H26NO2/c1-22(13-16-23-17-14-22)15-18-24-21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-12H,13-18H2,1H3/q+1/b8-7+
AuxInfo	1/0/N:19,1,2,3,4,5,13,14,6,7,8,9,15,16,20,17,18,21,10,11,12,22,23,24/E:(3,4)(5,6)(9,10)(11,12)(13,14)(16,17)/CRV:22+1/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;;s15;s16;;;s20;s15s16s19s20;s17s18;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:1.5096,-10.7342,0;.8653,-9.9694,0;2.4951,-10.5644,0;1.21,-9.0252,0;2.8398,-9.6201,0;1.5985,-5.4355,0;3.2283,-6.0305,0;1.9432,-4.4913,0;3.573,-5.0863,0;2.199,-8.8457,0;2.2428,-6.2004,0;2.9322,-4.3119,0;2.5419,-7.9064,0;1.8999,-7.1397,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.2255,-1.2642,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;3.2752,-3.3725,0;1.3381,-11.2039,0;.3729,-10.0565,0;2.8156,-10.9482,0;.8879,-8.6428,0;3.3325,-9.5352,0;1.1062,-5.5226,0;3.5488,-6.4143,0;1.6211,-4.1089,0;4.0658,-5.0014,0;3.0344,-7.82,0;1.4074,-7.2261,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;
Duplicates	CHEMBL5193899_m1;CHEMBL5222426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193899_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193899_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193899_m1.sdf