CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101905_s0_p0 (2049)

Formula C₁₇H₂₁N

MW 239.36

InChIKey BMNNHOAPHMYHIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.4392

PSA 3.24

MR 79.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.39361

PM7_Total_Energy_ev -2557.05585

PM7_Electronic_Energy_ev -19900.37441

PM7_Dipole_Debye 1.75916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 269.17

PM7_COSMO_Volue_cubic_ang 313.17

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.020916001510085

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

SMILES c1cc(ccc1C2CC3CCC4C2C(=C)CN34)C

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

InChI 1/C17H21N/c1-11-3-5-13(6-4-11)15-9-14-7-8-16-17(15)12(2)10-18(14)16/h3-6,14-17H,2,7-10H2,1H3

InChI_3D 1S/C17H21N/c1-11-3-5-13(6-4-11)15-9-14-7-8-16-17(15)12(2)10-18(14)16/h3-6,14-17H,2,7-10H2,1H3/t14-,15-,16+,17-/m1/s1

AuxInfo 1/0/N:17,8,3,4,1,2,10,11,12,9,6,7,5,15,13,16,14,18/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s10;;s5s12;s7s13;s10s12;s11s14;s6;s9s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.7322,-4.8025,0;-.6973,-5.8019,0;-1.5612,-4.2434,0;-.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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1213,-6.0669,0;-.2558,-6.0367,0;-2.0248,-4.056,0;-1.7959,-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 CHEMBL101905_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p0.sdf

Formula	C₁₇H₂₁N
MW	239.36
InChIKey	BMNNHOAPHMYHIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.4392
PSA	3.24
MR	79.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.39361
PM7_Total_Energy_ev	-2557.05585
PM7_Electronic_Energy_ev	-19900.37441
PM7_Dipole_Debye	1.75916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	269.17
PM7_COSMO_Volue_cubic_ang	313.17
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.020916001510085
OPENEYE_Name	(1~{R},3~{S},4~{S},7~{S},8~{S})-5-methylene-3-(p-tolyl)-7-azatricyclo[5.3.0.0^{4,8}]decane
SMILES	c1cc(ccc1C2CC3CCC4C2C(=C)CN34)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1C(=C)CN23
InChI	1/C17H21N/c1-11-3-5-13(6-4-11)15-9-14-7-8-16-17(15)12(2)10-18(14)16/h3-6,14-17H,2,7-10H2,1H3
InChI_3D	1S/C17H21N/c1-11-3-5-13(6-4-11)15-9-14-7-8-16-17(15)12(2)10-18(14)16/h3-6,14-17H,2,7-10H2,1H3/t14-,15-,16+,17-/m1/s1
AuxInfo	1/0/N:17,8,3,4,1,2,10,11,12,9,6,7,5,15,13,16,14,18/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s10;;s5s12;s7s13;s10s12;s11s14;s6;s9s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.7322,-4.8025,0;-.6973,-5.8019,0;-1.5612,-4.2434,0;-.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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1213,-6.0669,0;-.2558,-6.0367,0;-2.0248,-4.056,0;-1.7959,-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	CHEMBL101905_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p0.sdf