CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100178_p7 (195)

Formula C₁₈H₂₂NO

MW 268.38

InChIKey VPMJRXBIGDTSRT-YORUQHMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 3.87

logP 4.2395

PSA 25.84

MR 86.5804

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.42754

PM7_Total_Energy_ev -2982.60498

PM7_Electronic_Energy_ev -23126.47322

PM7_Dipole_Debye 8.85568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.158

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 304.59

PM7_COSMO_Volue_cubic_ang 355.16

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 12.158

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -7.889

PM7_Electronigativity_ev 7.889

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 7.289332513469197

OPENEYE_Name (2~{S},3~{S})-3-benzyloxy-2-phenyl-piperidin-1-ium

SMILES c1ccc(cc1)C2C(CCC[NH2+]2)OCc3ccccc3

Canonical_SMILES c1ccc(cc1)CO[C@H]1CCC[NH2+][C@H]1c1ccccc1

InChI 1/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/p+1/fC18H22NO/h19H/q+1

InChI_3D 1S/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,13,9,10,7,8,14,15,18,12,11,17,16,19,20/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;s12;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:2.1675,5.0312,0;2.8272,-4.9193,0;2.8095,4.2645,0;1.1815,4.8643,0;1.8422,-4.7466,0;3.4737,-4.1564,0;2.462,3.3213,0;.834,3.9211,0;1.5002,-3.8014,0;3.1317,-3.2111,0;1.4725,3.1448,0;2.1433,-3.0288,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,2.0104,0;1.4629,-1.1481,0;2.3404,5.5004,0;2.9973,-5.3895,0;3.3022,4.3501,0;.8622,5.2491,0;1.5206,-5.1295,0;3.9658,-4.2448,0;2.783,2.9379,0;.341,3.8377,0;1.0077,-3.715,0;3.455,-2.8297,0;-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;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL100178_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.sdf

Formula	C₁₈H₂₂NO
MW	268.38
InChIKey	VPMJRXBIGDTSRT-YORUQHMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	3.87
logP	4.2395
PSA	25.84
MR	86.5804
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.42754
PM7_Total_Energy_ev	-2982.60498
PM7_Electronic_Energy_ev	-23126.47322
PM7_Dipole_Debye	8.85568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.158
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	304.59
PM7_COSMO_Volue_cubic_ang	355.16
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	12.158
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-7.889
PM7_Electronigativity_ev	7.889
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	7.289332513469197
OPENEYE_Name	(2~{S},3~{S})-3-benzyloxy-2-phenyl-piperidin-1-ium
SMILES	c1ccc(cc1)C2C(CCC[NH2+]2)OCc3ccccc3
Canonical_SMILES	c1ccc(cc1)CO[C@H]1CCC[NH2+][C@H]1c1ccccc1
InChI	1/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/p+1/fC18H22NO/h19H/q+1
InChI_3D	1S/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,13,9,10,7,8,14,15,18,12,11,17,16,19,20/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;s12;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:2.1675,5.0312,0;2.8272,-4.9193,0;2.8095,4.2645,0;1.1815,4.8643,0;1.8422,-4.7466,0;3.4737,-4.1564,0;2.462,3.3213,0;.834,3.9211,0;1.5002,-3.8014,0;3.1317,-3.2111,0;1.4725,3.1448,0;2.1433,-3.0288,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,2.0104,0;1.4629,-1.1481,0;2.3404,5.5004,0;2.9973,-5.3895,0;3.3022,4.3501,0;.8622,5.2491,0;1.5206,-5.1295,0;3.9658,-4.2448,0;2.783,2.9379,0;.341,3.8377,0;1.0077,-3.715,0;3.455,-2.8297,0;-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;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL100178_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.sdf