CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103701_s0_p0 (3811)

Formula C₁₉H₂₇N

MW 269.43

InChIKey GZWGAKOZADNOEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 5

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 4.67

logP 4.2993

PSA 3.24

MR 89.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.75718

PM7_Total_Energy_ev -2884.14806

PM7_Electronic_Energy_ev -24313.71569

PM7_Dipole_Debye 1.78105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev 0.395

PM7_COSMO_Area_square_ang 309.62

PM7_COSMO_Volue_cubic_ang 364.2

PM7_Electron_Affinity_ev -0.395

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 9.462

PM7_Global_Hardness_ev 4.731

PM7_Global_Softness_ev 0.2113718030014796

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.18275

PM7_Electrophilicity_ev 1.986989642781653

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},6~{S},8~{S})-3-propyl-4-(p-tolyl)-1-azatricyclo[4.4.0.0^{2,8}]decane

SMILES c1cc(ccc1C2CC3CC4CCN3C4C2CCC)C

Canonical_SMILES CCC[C@@H]1[C@@H]2[C@H]3CCN2[C@@H](C[C@@H]1c1ccc(cc1)C)C3

InChI 1/C19H27N/c1-3-4-17-18(14-7-5-13(2)6-8-14)12-16-11-15-9-10-20(16)19(15)17/h5-8,15-19H,3-4,9-12H2,1-2H3

InChI_3D 1S/C19H27N/c1-3-4-17-18(14-7-5-13(2)6-8-14)12-16-11-15-9-10-20(16)19(15)17/h5-8,15-19H,3-4,9-12H2,1-2H3/t15-,16+,17-,18+,19-/m0/s1

AuxInfo 1/0/N:17,16,19,18,3,4,1,2,7,10,9,8,6,5,12,14,13,11,15,20/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8;s7s9;s11;s8s9;s12s13;s6;;s13;s17s18;s10s14s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7225,-4.7735,0;.4339,-1.901,0;-.9749,-3.0245,0;-1.2096,-5.632,0;0,-1,0;-1.0646,-4.0204,0;.121,-5.3774,0;0,-2.8019,0;-.145,-4.4135,0;0,3.0104,0;3.4232,-3.6004,0;1.662,-4.5481,0;2.5426,-4.0743,0;-.2347,-5.4094,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1226,-5.0734,0;-2.0626,-4.407,0;.8248,-1.5892,0;.8248,-2.2127,0;-1.4749,-3.0319,0;-1.0346,-2.528,0;-1.048,-6.1051,0;-1.6633,-5.8421,0;.4875,-.8887,0;-.9533,-4.5079,0;.45,-5.754,0;.2564,-3.2312,0;.2315,-4.0845,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.1863,-3.1601,0;3.6602,-4.0407,0;3.8635,-3.3635,0;1.4251,-4.1079,0;1.899,-4.9884,0;2.7796,-4.5146,0;2.3057,-3.634,0;

Duplicates CHEMBL103701_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103701_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103701_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103701_s0_p0.sdf

Formula	C₁₉H₂₇N
MW	269.43
InChIKey	GZWGAKOZADNOEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	5
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	4.67
logP	4.2993
PSA	3.24
MR	89.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.75718
PM7_Total_Energy_ev	-2884.14806
PM7_Electronic_Energy_ev	-24313.71569
PM7_Dipole_Debye	1.78105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	0.395
PM7_COSMO_Area_square_ang	309.62
PM7_COSMO_Volue_cubic_ang	364.2
PM7_Electron_Affinity_ev	-0.395
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	9.462
PM7_Global_Hardness_ev	4.731
PM7_Global_Softness_ev	0.2113718030014796
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.18275
PM7_Electrophilicity_ev	1.986989642781653
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},6~{S},8~{S})-3-propyl-4-(p-tolyl)-1-azatricyclo[4.4.0.0^{2,8}]decane
SMILES	c1cc(ccc1C2CC3CC4CCN3C4C2CCC)C
Canonical_SMILES	CCC[C@@H]1[C@@H]2[C@H]3CCN2[C@@H](C[C@@H]1c1ccc(cc1)C)C3
InChI	1/C19H27N/c1-3-4-17-18(14-7-5-13(2)6-8-14)12-16-11-15-9-10-20(16)19(15)17/h5-8,15-19H,3-4,9-12H2,1-2H3
InChI_3D	1S/C19H27N/c1-3-4-17-18(14-7-5-13(2)6-8-14)12-16-11-15-9-10-20(16)19(15)17/h5-8,15-19H,3-4,9-12H2,1-2H3/t15-,16+,17-,18+,19-/m0/s1
AuxInfo	1/0/N:17,16,19,18,3,4,1,2,7,10,9,8,6,5,12,14,13,11,15,20/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8;s7s9;s11;s8s9;s12s13;s6;;s13;s17s18;s10s14s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7225,-4.7735,0;.4339,-1.901,0;-.9749,-3.0245,0;-1.2096,-5.632,0;0,-1,0;-1.0646,-4.0204,0;.121,-5.3774,0;0,-2.8019,0;-.145,-4.4135,0;0,3.0104,0;3.4232,-3.6004,0;1.662,-4.5481,0;2.5426,-4.0743,0;-.2347,-5.4094,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1226,-5.0734,0;-2.0626,-4.407,0;.8248,-1.5892,0;.8248,-2.2127,0;-1.4749,-3.0319,0;-1.0346,-2.528,0;-1.048,-6.1051,0;-1.6633,-5.8421,0;.4875,-.8887,0;-.9533,-4.5079,0;.45,-5.754,0;.2564,-3.2312,0;.2315,-4.0845,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.1863,-3.1601,0;3.6602,-4.0407,0;3.8635,-3.3635,0;1.4251,-4.1079,0;1.899,-4.9884,0;2.7796,-4.5146,0;2.3057,-3.634,0;
Duplicates	CHEMBL103701_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103701_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103701_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103701_s0_p0.sdf