CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101905_s0_p7 (2050)

Formula C₁₇H₂₂N

MW 240.37

InChIKey BMNNHOAPHMYHIH-UJMHRXHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.6534

PSA 4.44

MR 80.5947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.68735

PM7_Total_Energy_ev -2564.46259

PM7_Electronic_Energy_ev -20272.5145

PM7_Dipole_Debye 9.78221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.902

PM7_LUMO_Energy_ev -3.329

PM7_COSMO_Area_square_ang 271.68

PM7_COSMO_Volue_cubic_ang 318.65

PM7_Electron_Affinity_ev 3.329

PM7_Ionization_Energy_ev 11.902

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -7.6155

PM7_Electronigativity_ev 7.6155

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 6.764941123294062

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

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

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

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/p+1/fC17H22N/h18H/q+1

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/p+1/t14-,15-,16+,17-/m1/s1

AuxInfo 1/1/N:17,8,3,4,1,2,10,11,12,9,6,7,5,15,13,16,14,18/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.7807,-3.3517,0;

Duplicates CHEMBL101905_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p7.sdf

Formula	C₁₇H₂₂N
MW	240.37
InChIKey	BMNNHOAPHMYHIH-UJMHRXHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.6534
PSA	4.44
MR	80.5947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.68735
PM7_Total_Energy_ev	-2564.46259
PM7_Electronic_Energy_ev	-20272.5145
PM7_Dipole_Debye	9.78221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.902
PM7_LUMO_Energy_ev	-3.329
PM7_COSMO_Area_square_ang	271.68
PM7_COSMO_Volue_cubic_ang	318.65
PM7_Electron_Affinity_ev	3.329
PM7_Ionization_Energy_ev	11.902
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-7.6155
PM7_Electronigativity_ev	7.6155
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	6.764941123294062
OPENEYE_Name	(1~{R},3~{S},4~{S},7~{S},8~{S})-5-methylene-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decane
SMILES	c1cc(ccc1C2CC3CCC4C2C(=C)C[NH+]34)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1C(=C)C[N@@H+]23
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/p+1/fC17H22N/h18H/q+1
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/p+1/t14-,15-,16+,17-/m1/s1
AuxInfo	1/1/N:17,8,3,4,1,2,10,11,12,9,6,7,5,15,13,16,14,18/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.7807,-3.3517,0;
Duplicates	CHEMBL101905_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101905_s0_p7.sdf