CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192210_m1 (2534581)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey FZVJYCHVZGQABF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 5.37

logP 4.7222

PSA 9.23

MR 99.5204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.01345

PM7_Total_Energy_ev -3431.3751

PM7_Electronic_Energy_ev -26341.30975

PM7_Dipole_Debye 25.17525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.554

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 381.38

PM7_COSMO_Volue_cubic_ang 423.55

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 10.554

PM7_Energy_Gap_ev 6.492

PM7_Global_Hardness_ev 3.246

PM7_Global_Softness_ev 0.3080714725816389

PM7_Chemical_Potential_ev -7.308

PM7_Electronigativity_ev 7.308

PM7_Back_Donation_Energy_ev -0.8115

PM7_Electrophilicity_ev 8.22656561922366

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

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

Canonical_SMILES CC[N+](CCOc1ccc(cc1)/C=C/c1ccccc1)(CC)C

InChI 1/C21H28NO/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19/h6-16H,4-5,17-18H2,1-3H3/q+1

InChI_3D 1S/C21H28NO/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19/h6-16H,4-5,17-18H2,1-3H3/q+1/b12-11+

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,5,13,14,6,7,8,9,20,21,10,11,12,22,23/E:(1,2)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:22+1/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;;;s15;s16;;s20;s17s18s19s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-2.4641,10.7529,0;-4.4641,7.2887,0;-4.3301,9.5208,0;-2.9641,9.8868,0;-3.9641,8.1548,0;-2.5981,8.5208,0;-1.7321,8.0208,0;-3.4641,9.0208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-2.8971,11.0029,0;-2.0311,10.5029,0;-2.2141,11.1859,0;-4.8971,7.5387,0;-4.0311,7.0387,0;-4.7141,6.8557,0;-4.0801,9.9538,0;-4.5801,9.0878,0;-4.7631,9.7708,0;-2.5311,9.6368,0;-3.3971,10.1368,0;-4.3971,8.4048,0;-3.5311,7.9048,0;-2.8481,8.0878,0;-2.3481,8.9538,0;-1.4821,8.4538,0;-1.9821,7.5878,0;

Duplicates CHEMBL5192210_m1;CHEMBL5222393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192210_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192210_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192210_m1.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	FZVJYCHVZGQABF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	5.37
logP	4.7222
PSA	9.23
MR	99.5204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.01345
PM7_Total_Energy_ev	-3431.3751
PM7_Electronic_Energy_ev	-26341.30975
PM7_Dipole_Debye	25.17525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.554
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	381.38
PM7_COSMO_Volue_cubic_ang	423.55
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	10.554
PM7_Energy_Gap_ev	6.492
PM7_Global_Hardness_ev	3.246
PM7_Global_Softness_ev	0.3080714725816389
PM7_Chemical_Potential_ev	-7.308
PM7_Electronigativity_ev	7.308
PM7_Back_Donation_Energy_ev	-0.8115
PM7_Electrophilicity_ev	8.22656561922366
OPENEYE_Name	diethyl-methyl-[2-[4-[(~{E})-styryl]phenoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+](C)(CC)CC
Canonical_SMILES	CC[N+](CCOc1ccc(cc1)/C=C/c1ccccc1)(CC)C
InChI	1/C21H28NO/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19/h6-16H,4-5,17-18H2,1-3H3/q+1
InChI_3D	1S/C21H28NO/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19/h6-16H,4-5,17-18H2,1-3H3/q+1/b12-11+
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,5,13,14,6,7,8,9,20,21,10,11,12,22,23/E:(1,2)(4,5)(7,8)(9,10)(13,14)(15,16)/CRV:22+1/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;;;s15;s16;;s20;s17s18s19s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-2.4641,10.7529,0;-4.4641,7.2887,0;-4.3301,9.5208,0;-2.9641,9.8868,0;-3.9641,8.1548,0;-2.5981,8.5208,0;-1.7321,8.0208,0;-3.4641,9.0208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-2.8971,11.0029,0;-2.0311,10.5029,0;-2.2141,11.1859,0;-4.8971,7.5387,0;-4.0311,7.0387,0;-4.7141,6.8557,0;-4.0801,9.9538,0;-4.5801,9.0878,0;-4.7631,9.7708,0;-2.5311,9.6368,0;-3.3971,10.1368,0;-4.3971,8.4048,0;-3.5311,7.9048,0;-2.8481,8.0878,0;-2.3481,8.9538,0;-1.4821,8.4538,0;-1.9821,7.5878,0;
Duplicates	CHEMBL5192210_m1;CHEMBL5222393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192210_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192210_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192210_m1.sdf