CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186396_m1 (2528249)

Formula C₂₇H₃₂NO

MW 386.56

InChIKey IICXWQDVZBMFFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

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 7.06

logP 6.2926

PSA 9.23

MR 124.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.84424

PM7_Total_Energy_ev -4222.04451

PM7_Electronic_Energy_ev -36218.50965

PM7_Dipole_Debye 19.26964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -3.969

PM7_COSMO_Area_square_ang 451.63

PM7_COSMO_Volue_cubic_ang 517.8

PM7_Electron_Affinity_ev 3.969

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -7.2365

PM7_Electronigativity_ev 7.2365

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 8.013302563121652

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

SMILES c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+](Cc3ccccc3)(CC)CC

Canonical_SMILES CC[N+](Cc1ccccc1)(CCOc1ccc(cc1)/C=C/c1ccccc1)CC

InChI 1/C27H32NO/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24/h5-20H,3-4,21-23H2,1-2H3/q+1

InChI_3D 1S/C27H32NO/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24/h5-20H,3-4,21-23H2,1-2H3/q+1/b16-15+

AuxInfo 1/0/N:21,22,24,25,1,2,3,4,5,6,7,8,11,12,19,20,9,10,13,14,26,27,23,15,16,17,18,28,29/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:28+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;d11s12;s13d14;s15;s16w19;;;s17;s21;s22;;s26;s23s24s25s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-6.9372,11.026,0;-.8675,.4975,0;.8675,.4975,0;-6.0726,11.5285,0;-6.9401,10.026,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-5.2021,11.0259,0;-6.0696,9.5234,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-5.1962,10.0208,0;-.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;-7.3702,11.276,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,12.0285,0;-7.3735,9.7766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-4.7698,11.2772,0;-6.0711,9.0234,0;-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;-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 CHEMBL5186396_m1;CHEMBL5221880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186396_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186396_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186396_m1.sdf

Formula	C₂₇H₃₂NO
MW	386.56
InChIKey	IICXWQDVZBMFFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
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	7.06
logP	6.2926
PSA	9.23
MR	124.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.84424
PM7_Total_Energy_ev	-4222.04451
PM7_Electronic_Energy_ev	-36218.50965
PM7_Dipole_Debye	19.26964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-3.969
PM7_COSMO_Area_square_ang	451.63
PM7_COSMO_Volue_cubic_ang	517.8
PM7_Electron_Affinity_ev	3.969
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-7.2365
PM7_Electronigativity_ev	7.2365
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	8.013302563121652
OPENEYE_Name	benzyl-diethyl-[2-[4-[(~{E})-styryl]phenoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+](Cc3ccccc3)(CC)CC
Canonical_SMILES	CC[N+](Cc1ccccc1)(CCOc1ccc(cc1)/C=C/c1ccccc1)CC
InChI	1/C27H32NO/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24/h5-20H,3-4,21-23H2,1-2H3/q+1
InChI_3D	1S/C27H32NO/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24/h5-20H,3-4,21-23H2,1-2H3/q+1/b16-15+
AuxInfo	1/0/N:21,22,24,25,1,2,3,4,5,6,7,8,11,12,19,20,9,10,13,14,26,27,23,15,16,17,18,28,29/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:28+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;d11s12;s13d14;s15;s16w19;;;s17;s21;s22;;s26;s23s24s25s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-6.9372,11.026,0;-.8675,.4975,0;.8675,.4975,0;-6.0726,11.5285,0;-6.9401,10.026,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-5.2021,11.0259,0;-6.0696,9.5234,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-5.1962,10.0208,0;-.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;-7.3702,11.276,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,12.0285,0;-7.3735,9.7766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-4.7698,11.2772,0;-6.0711,9.0234,0;-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;-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	CHEMBL5186396_m1;CHEMBL5221880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186396_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186396_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186396_m1.sdf