CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102018_s0_p0 (2174)

Formula C₁₆H₁₉NO

MW 241.33

InChIKey NWRMTPHQJUHLJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4521

PSA 20.31

MR 75.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.13614

PM7_Total_Energy_ev -2702.85612

PM7_Electronic_Energy_ev -20112.74455

PM7_Dipole_Debye 3.02817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 260.33

PM7_COSMO_Volue_cubic_ang 301.26

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 2.1705024153307146

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

SMILES c1cc(ccc1C2CC3CCC4C2C(=O)CN34)C

Canonical_SMILES Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1C(=O)CN23

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

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/t12-,13-,14+,16-/m1/s1

AuxInfo 1/0/N:16,3,4,1,2,9,10,11,8,6,5,14,12,15,7,13,17,18/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL102018_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p0.sdf

Formula	C₁₆H₁₉NO
MW	241.33
InChIKey	NWRMTPHQJUHLJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4521
PSA	20.31
MR	75.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.13614
PM7_Total_Energy_ev	-2702.85612
PM7_Electronic_Energy_ev	-20112.74455
PM7_Dipole_Debye	3.02817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	260.33
PM7_COSMO_Volue_cubic_ang	301.26
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	2.1705024153307146
OPENEYE_Name	(1~{R},3~{S},4~{R},7~{S},8~{S})-3-(p-tolyl)-7-azatricyclo[5.3.0.0^{4,8}]decan-5-one
SMILES	c1cc(ccc1C2CC3CCC4C2C(=O)CN34)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1C(=O)CN23
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
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/t12-,13-,14+,16-/m1/s1
AuxInfo	1/0/N:16,3,4,1,2,9,10,11,8,6,5,14,12,15,7,13,17,18/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL102018_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102018_s0_p0.sdf