CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198963_m1 (2541920)

Formula C₁₈H₂₆NO

MW 272.41

InChIKey IIAAXLQXTDLPGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.3944

PSA 21.59

MR 89.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.92434

PM7_Total_Energy_ev -3037.17275

PM7_Electronic_Energy_ev -22934.69783

PM7_Dipole_Debye 11.27396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.476

PM7_LUMO_Energy_ev -4.864

PM7_COSMO_Area_square_ang 332

PM7_COSMO_Volue_cubic_ang 368.83

PM7_Electron_Affinity_ev 4.864

PM7_Ionization_Energy_ev 11.476

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -8.17

PM7_Electronigativity_ev 8.17

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 10.095114942528735

OPENEYE_Name (5~{S})-9-(4-phenylbutyl)-1-oxa-9-azoniaspiro[4.5]dec-9-ene

SMILES c1ccc(cc1)CCCC[N+]2=CC3(CCC2)CCCO3

Canonical_SMILES c1ccc(cc1)CCCC[N]1=C[C@]2(CCC1)CCCO2

InChI 1/C18H26NO/c1-2-8-17(9-3-1)10-4-5-13-19-14-6-11-18(16-19)12-7-15-20-18/h1-3,8-9,16H,4-7,10-15H2/q+1

InChI_3D 1S/C18H26NO/c1-2-8-17(9-3-1)10-4-5-13-19-14-6-11-18(16-19)12-7-15-20-18/h1-3,8-9,16H,4-7,10-15H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,16,17,8,9,4,5,15,10,11,18,12,13,7,6,14,19,20/E:(2,3)(8,9)/CRV:19+1/rA:46cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s7s10s11;s6;s15;s16;s17;d7s12s18;s13s14;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-2.9833,-6.9486,0;-3.4879,-6.0852,0;-1.9833,-6.9491,0;-2.9874,-5.2135,0;-1.4828,-6.0774,0;-1.9823,-5.2051,0;1.5163,-.869,0;.5073,.8746,0;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;;3.575,-.5016,0;2.0197,-.0049,0;-1.4844,-4.3379,0;-.9865,-3.4707,0;-.4885,-2.6034,0;.0094,-1.7362,0;.5073,-.869,0;2.617,-.8182,0;-3.2323,-7.3822,0;-3.9879,-6.0871,0;-1.7329,-7.3819,0;-3.2397,-4.7818,0;-.9828,-6.0776,0;1.7655,-1.3025,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3822,-.3224,0;-.3831,.3213,0;4.072,-.4469,0;3.6814,-.9901,0;-1.918,-4.0889,0;-1.0508,-4.5869,0;-1.4201,-3.2217,0;-.5528,-3.7196,0;-.9221,-2.3545,0;-.0549,-2.8524,0;-.4242,-1.4873,0;.443,-1.9852,0;

Duplicates CHEMBL5198963_m1;CHEMBL5222267

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198963_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198963_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198963_m1.sdf

Formula	C₁₈H₂₆NO
MW	272.41
InChIKey	IIAAXLQXTDLPGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.3944
PSA	21.59
MR	89.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.92434
PM7_Total_Energy_ev	-3037.17275
PM7_Electronic_Energy_ev	-22934.69783
PM7_Dipole_Debye	11.27396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.476
PM7_LUMO_Energy_ev	-4.864
PM7_COSMO_Area_square_ang	332
PM7_COSMO_Volue_cubic_ang	368.83
PM7_Electron_Affinity_ev	4.864
PM7_Ionization_Energy_ev	11.476
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-8.17
PM7_Electronigativity_ev	8.17
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	10.095114942528735
OPENEYE_Name	(5~{S})-9-(4-phenylbutyl)-1-oxa-9-azoniaspiro[4.5]dec-9-ene
SMILES	c1ccc(cc1)CCCC[N+]2=CC3(CCC2)CCCO3
Canonical_SMILES	c1ccc(cc1)CCCC[N]1=C[C@]2(CCC1)CCCO2
InChI	1/C18H26NO/c1-2-8-17(9-3-1)10-4-5-13-19-14-6-11-18(16-19)12-7-15-20-18/h1-3,8-9,16H,4-7,10-15H2/q+1
InChI_3D	1S/C18H26NO/c1-2-8-17(9-3-1)10-4-5-13-19-14-6-11-18(16-19)12-7-15-20-18/h1-3,8-9,16H,4-7,10-15H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,16,17,8,9,4,5,15,10,11,18,12,13,7,6,14,19,20/E:(2,3)(8,9)/CRV:19+1/rA:46cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s7s10s11;s6;s15;s16;s17;d7s12s18;s13s14;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-2.9833,-6.9486,0;-3.4879,-6.0852,0;-1.9833,-6.9491,0;-2.9874,-5.2135,0;-1.4828,-6.0774,0;-1.9823,-5.2051,0;1.5163,-.869,0;.5073,.8746,0;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;;3.575,-.5016,0;2.0197,-.0049,0;-1.4844,-4.3379,0;-.9865,-3.4707,0;-.4885,-2.6034,0;.0094,-1.7362,0;.5073,-.869,0;2.617,-.8182,0;-3.2323,-7.3822,0;-3.9879,-6.0871,0;-1.7329,-7.3819,0;-3.2397,-4.7818,0;-.9828,-6.0776,0;1.7655,-1.3025,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3822,-.3224,0;-.3831,.3213,0;4.072,-.4469,0;3.6814,-.9901,0;-1.918,-4.0889,0;-1.0508,-4.5869,0;-1.4201,-3.2217,0;-.5528,-3.7196,0;-.9221,-2.3545,0;-.0549,-2.8524,0;-.4242,-1.4873,0;.443,-1.9852,0;
Duplicates	CHEMBL5198963_m1;CHEMBL5222267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198963_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198963_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198963_m1.sdf