CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110152_s0_p0 (10953)

Formula C₂₀H₂₅NO

MW 295.42

InChIKey XYEUSNAILZBOBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

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 4.25

logP 4.1807

PSA 23.47

MR 92.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.97801

PM7_Total_Energy_ev -3275.43332

PM7_Electronic_Energy_ev -26912.07802

PM7_Dipole_Debye 2.52382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 331.43

PM7_COSMO_Volue_cubic_ang 391.55

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.050896745968203

OPENEYE_Name (3~{S},4~{S})-3-[methyl(propyl)amino]-4-phenyl-tetralin-6-ol

SMILES c1ccc(cc1)C2c3cc(ccc3CCC2N(C)CCC)O

Canonical_SMILES CCCN([C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O)C

InChI 1/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3

InChI_3D 1S/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3/t19-,20-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,6,13,7,14,20,8,10,9,12,11,16,15,21,22/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;;s17;s19;s16s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:5.0139,4.3967,0;5.3601,3.4585,0;4.0293,4.5717,0;4.7152,2.6875,0;3.3844,3.8007,0;.8679,-.4978,0;;.8679,1.5135,0;3.724,2.8547,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.2249,-2.1134,0;5.8394,1.4715,0;5.8823,-1.1739,0;5.5397,-.2344,0;5.1971,.7051,0;-.8675,1.5032,0;5.3347,4.7802,0;5.8528,3.3732,0;3.8583,5.0416,0;4.8883,2.2184,0;2.8921,3.8882,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;3.6445,1.4777,0;6.6946,-1.9421,0;5.7551,-2.2847,0;6.3962,-2.5831,0;5.4562,1.7927,0;6.1606,1.8547,0;6.2226,1.1503,0;5.4125,-1.3452,0;6.352,-1.0026,0;5.07,-.4057,0;6.0094,-.0631,0;-1.2998,1.2519,0;

Duplicates CHEMBL110152_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p0.sdf

Formula	C₂₀H₂₅NO
MW	295.42
InChIKey	XYEUSNAILZBOBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
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	4.25
logP	4.1807
PSA	23.47
MR	92.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.97801
PM7_Total_Energy_ev	-3275.43332
PM7_Electronic_Energy_ev	-26912.07802
PM7_Dipole_Debye	2.52382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	331.43
PM7_COSMO_Volue_cubic_ang	391.55
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.050896745968203
OPENEYE_Name	(3~{S},4~{S})-3-[methyl(propyl)amino]-4-phenyl-tetralin-6-ol
SMILES	c1ccc(cc1)C2c3cc(ccc3CCC2N(C)CCC)O
Canonical_SMILES	CCCN([C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O)C
InChI	1/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3
InChI_3D	1S/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3/t19-,20-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,6,13,7,14,20,8,10,9,12,11,16,15,21,22/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;;s17;s19;s16s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:5.0139,4.3967,0;5.3601,3.4585,0;4.0293,4.5717,0;4.7152,2.6875,0;3.3844,3.8007,0;.8679,-.4978,0;;.8679,1.5135,0;3.724,2.8547,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.2249,-2.1134,0;5.8394,1.4715,0;5.8823,-1.1739,0;5.5397,-.2344,0;5.1971,.7051,0;-.8675,1.5032,0;5.3347,4.7802,0;5.8528,3.3732,0;3.8583,5.0416,0;4.8883,2.2184,0;2.8921,3.8882,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;3.6445,1.4777,0;6.6946,-1.9421,0;5.7551,-2.2847,0;6.3962,-2.5831,0;5.4562,1.7927,0;6.1606,1.8547,0;6.2226,1.1503,0;5.4125,-1.3452,0;6.352,-1.0026,0;5.07,-.4057,0;6.0094,-.0631,0;-1.2998,1.2519,0;
Duplicates	CHEMBL110152_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p0.sdf