CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102018_s0_p7 (2175)

Formula C₁₆H₂₀NO

MW 242.34

InChIKey NWRMTPHQJUHLJH-XGHHPXOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.6663

PSA 21.51

MR 76.4617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.6405

PM7_Total_Energy_ev -2709.89535

PM7_Electronic_Energy_ev -20478.13348

PM7_Dipole_Debye 10.18257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.081

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 262.31

PM7_COSMO_Volue_cubic_ang 306.06

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 12.081

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -7.9715

PM7_Electronigativity_ev 7.9715

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 7.73145300523178

OPENEYE_Name (1~{R},3~{S},4~{R},7~{S},8~{S})-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decan-5-one

SMILES c1cc(ccc1C2CC3CCC4C2C(=O)C[NH+]34)C

Canonical_SMILES Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1C(=O)C[N@@H+]23

InChI 1/C16H19NO/c1-10-2-4-11(5-3-10)13-8-12-6-7-14-16(13)15(18)9-17(12)14/h2-5,12-14,16H,6-9H2,1H3/p+1/fC16H20NO/h17H/q+1

InChI_3D 1S/C16H19NO/c1-10-2-4-11(5-3-10)13-8-12-6-7-14-16(13)15(18)9-17(12)14/h2-5,12-14,16H,6-9H2,1H3/p+1/t12-,13-,14+,16-/m1/s1

AuxInfo 1/1/N:16,3,4,1,2,9,10,11,8,6,5,14,12,15,7,13,17,18/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;s5s11;s7s12;s9s11;s10s13;s6;s8s14s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7322,-4.8025,0;1.5612,-4.2433,0;.8396,-1.7267,0;.0105,-2.2859,0;.9848,-1.5764,0;0,-1.75,0;-.0558,-4.1869,0;1.6276,-2.3424,0;.2862,-3.2472,0;0,3.0104,0;1.2856,-3.2821,0;.6973,-5.8019,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0248,-4.056,0;1.796,-4.6848,0;.5182,-1.3437,0;1.1869,-1.3671,0;-.453,-2.4732,0;-.2242,-1.8445,0;.8138,-1.1065,0;1.4178,-1.3264,0;-.4924,-1.6632,0;-.1768,-4.672,0;2.12,-2.2556,0;-.2135,-3.2297,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.7807,-3.3517,0;

Duplicates CHEMBL102018_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p7.sdf

Formula	C₁₆H₂₀NO
MW	242.34
InChIKey	NWRMTPHQJUHLJH-XGHHPXOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.6663
PSA	21.51
MR	76.4617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.6405
PM7_Total_Energy_ev	-2709.89535
PM7_Electronic_Energy_ev	-20478.13348
PM7_Dipole_Debye	10.18257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.081
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	262.31
PM7_COSMO_Volue_cubic_ang	306.06
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	12.081
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-7.9715
PM7_Electronigativity_ev	7.9715
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	7.73145300523178
OPENEYE_Name	(1~{R},3~{S},4~{R},7~{S},8~{S})-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decan-5-one
SMILES	c1cc(ccc1C2CC3CCC4C2C(=O)C[NH+]34)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1C(=O)C[N@@H+]23
InChI	1/C16H19NO/c1-10-2-4-11(5-3-10)13-8-12-6-7-14-16(13)15(18)9-17(12)14/h2-5,12-14,16H,6-9H2,1H3/p+1/fC16H20NO/h17H/q+1
InChI_3D	1S/C16H19NO/c1-10-2-4-11(5-3-10)13-8-12-6-7-14-16(13)15(18)9-17(12)14/h2-5,12-14,16H,6-9H2,1H3/p+1/t12-,13-,14+,16-/m1/s1
AuxInfo	1/1/N:16,3,4,1,2,9,10,11,8,6,5,14,12,15,7,13,17,18/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;;s5s11;s7s12;s9s11;s10s13;s6;s8s14s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7322,-4.8025,0;1.5612,-4.2433,0;.8396,-1.7267,0;.0105,-2.2859,0;.9848,-1.5764,0;0,-1.75,0;-.0558,-4.1869,0;1.6276,-2.3424,0;.2862,-3.2472,0;0,3.0104,0;1.2856,-3.2821,0;.6973,-5.8019,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0248,-4.056,0;1.796,-4.6848,0;.5182,-1.3437,0;1.1869,-1.3671,0;-.453,-2.4732,0;-.2242,-1.8445,0;.8138,-1.1065,0;1.4178,-1.3264,0;-.4924,-1.6632,0;-.1768,-4.672,0;2.12,-2.2556,0;-.2135,-3.2297,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.7807,-3.3517,0;
Duplicates	CHEMBL102018_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p7.sdf