CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103657_p7 (3764)

Formula C₁₉H₂₄NO

MW 282.4

InChIKey FFKDZHIKRMLWQT-DCOBTPTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.8005

PSA 25.84

MR 91.3874

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.14698

PM7_Total_Energy_ev -3132.71302

PM7_Electronic_Energy_ev -25730.4228

PM7_Dipole_Debye 9.06566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.091

PM7_LUMO_Energy_ev -3.531

PM7_COSMO_Area_square_ang 308.44

PM7_COSMO_Volue_cubic_ang 376.29

PM7_Electron_Affinity_ev 3.531

PM7_Ionization_Energy_ev 12.091

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -7.811

PM7_Electronigativity_ev 7.811

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 7.1275375

OPENEYE_Name (2~{S},3~{S})-2-phenyl-3-[(1~{R})-1-phenylethoxy]piperidin-1-ium

SMILES c1ccc(cc1)C2C(CCC[NH2+]2)OC(c3ccccc3)C

Canonical_SMILES C[C@H](c1ccccc1)O[C@H]1CCC[NH2+][C@H]1c1ccccc1

InChI 1/C19H23NO/c1-15(16-9-4-2-5-10-16)21-18-13-8-14-20-19(18)17-11-6-3-7-12-17/h2-7,9-12,15,18-20H,8,13-14H2,1H3/p+1/fC19H24NO/h20H/q+1

InChI_3D 1S/C19H23NO/c1-15(16-9-4-2-5-10-16)21-18-13-8-14-20-19(18)17-11-6-3-7-12-17/h2-7,9-12,15,18-20H,8,13-14H2,1H3/p+1/t15-,18+,19+/m1/s1

AuxInfo 1/1/N:18,2,1,5,6,3,4,13,9,10,7,8,14,15,19,12,11,17,16,20,21/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;;s12s18;s15s16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s20;/rC:2.1675,5.0312,0;6.5414,1.4923,0;2.8095,4.2645,0;1.1815,4.8643,0;6.2011,.5519,0;5.9015,2.2608,0;2.462,3.3213,0;.834,3.9211,0;5.211,.3783,0;4.9114,2.0873,0;1.4725,3.1448,0;4.5612,1.1451,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;1.8525,.6702,0;2.3404,5.5004,0;7.0338,1.5786,0;3.3022,4.3501,0;.8622,5.2491,0;6.5227,.169,0;6.0737,2.7303,0;2.783,2.9379,0;.341,3.8377,0;5.041,-.0919,0;4.5915,2.4715,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;2.7511,1.3354,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL103657_p7;CHEMBL2111607_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103657_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103657_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103657_p7.sdf

Formula	C₁₉H₂₄NO
MW	282.4
InChIKey	FFKDZHIKRMLWQT-DCOBTPTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.8005
PSA	25.84
MR	91.3874
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.14698
PM7_Total_Energy_ev	-3132.71302
PM7_Electronic_Energy_ev	-25730.4228
PM7_Dipole_Debye	9.06566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.091
PM7_LUMO_Energy_ev	-3.531
PM7_COSMO_Area_square_ang	308.44
PM7_COSMO_Volue_cubic_ang	376.29
PM7_Electron_Affinity_ev	3.531
PM7_Ionization_Energy_ev	12.091
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-7.811
PM7_Electronigativity_ev	7.811
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	7.1275375
OPENEYE_Name	(2~{S},3~{S})-2-phenyl-3-[(1~{R})-1-phenylethoxy]piperidin-1-ium
SMILES	c1ccc(cc1)C2C(CCC[NH2+]2)OC(c3ccccc3)C
Canonical_SMILES	C[C@H](c1ccccc1)O[C@H]1CCC[NH2+][C@H]1c1ccccc1
InChI	1/C19H23NO/c1-15(16-9-4-2-5-10-16)21-18-13-8-14-20-19(18)17-11-6-3-7-12-17/h2-7,9-12,15,18-20H,8,13-14H2,1H3/p+1/fC19H24NO/h20H/q+1
InChI_3D	1S/C19H23NO/c1-15(16-9-4-2-5-10-16)21-18-13-8-14-20-19(18)17-11-6-3-7-12-17/h2-7,9-12,15,18-20H,8,13-14H2,1H3/p+1/t15-,18+,19+/m1/s1
AuxInfo	1/1/N:18,2,1,5,6,3,4,13,9,10,7,8,14,15,19,12,11,17,16,20,21/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;;s12s18;s15s16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s20;/rC:2.1675,5.0312,0;6.5414,1.4923,0;2.8095,4.2645,0;1.1815,4.8643,0;6.2011,.5519,0;5.9015,2.2608,0;2.462,3.3213,0;.834,3.9211,0;5.211,.3783,0;4.9114,2.0873,0;1.4725,3.1448,0;4.5612,1.1451,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;1.8525,.6702,0;2.3404,5.5004,0;7.0338,1.5786,0;3.3022,4.3501,0;.8622,5.2491,0;6.5227,.169,0;6.0737,2.7303,0;2.783,2.9379,0;.341,3.8377,0;5.041,-.0919,0;4.5915,2.4715,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;2.7511,1.3354,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL103657_p7;CHEMBL2111607_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103657_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103657_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103657_p7.sdf