CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108153_s0_p7 (8718)

Formula C₁₉H₂₄NO

MW 282.4

InChIKey PHWMWCHFFDWHOE-DCOBTPTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 2.8123

PSA 36.84

MR 88.8644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.80438

PM7_Total_Energy_ev -3133.13081

PM7_Electronic_Energy_ev -24904.76256

PM7_Dipole_Debye 9.71734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.899

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 324.03

PM7_COSMO_Volue_cubic_ang 369.78

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.899

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -7.682

PM7_Electronigativity_ev 7.682

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 6.997050509841119

OPENEYE_Name [(1~{S},2~{S})-7-hydroxy-1-phenyl-tetralin-2-yl]-propyl-ammonium

SMILES c1ccc(cc1)C2c3cc(ccc3CCC2[NH2+]CCC)O

Canonical_SMILES CCC[NH2+][C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O

InChI 1/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3/p+1/fC19H24NO/h20H/q+1

InChI_3D 1S/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3/p+1/t18-,19-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,13,7,14,19,8,10,9,12,11,16,15,20,21/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;s17;s18;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s20;/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;8.1518,.1859,0;7.1669,.359,0;6.182,.532,0;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;8.0653,-.3065,0;8.2384,.6784,0;8.6443,.0994,0;7.0804,-.1335,0;7.2534,.8514,0;6.0955,.0396,0;6.2685,1.0245,0;5.2836,1.1975,0;-1.2998,1.2519,0;5.1106,.2126,0;

Duplicates CHEMBL108153_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p7.sdf

Formula	C₁₉H₂₄NO
MW	282.4
InChIKey	PHWMWCHFFDWHOE-DCOBTPTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	2.8123
PSA	36.84
MR	88.8644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.80438
PM7_Total_Energy_ev	-3133.13081
PM7_Electronic_Energy_ev	-24904.76256
PM7_Dipole_Debye	9.71734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.899
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	324.03
PM7_COSMO_Volue_cubic_ang	369.78
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.899
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-7.682
PM7_Electronigativity_ev	7.682
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	6.997050509841119
OPENEYE_Name	[(1~{S},2~{S})-7-hydroxy-1-phenyl-tetralin-2-yl]-propyl-ammonium
SMILES	c1ccc(cc1)C2c3cc(ccc3CCC2[NH2+]CCC)O
Canonical_SMILES	CCC[NH2+][C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O
InChI	1/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3/p+1/fC19H24NO/h20H/q+1
InChI_3D	1S/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3/p+1/t18-,19-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,13,7,14,19,8,10,9,12,11,16,15,20,21/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;s17;s18;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s20;/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;8.1518,.1859,0;7.1669,.359,0;6.182,.532,0;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;8.0653,-.3065,0;8.2384,.6784,0;8.6443,.0994,0;7.0804,-.1335,0;7.2534,.8514,0;6.0955,.0396,0;6.2685,1.0245,0;5.2836,1.1975,0;-1.2998,1.2519,0;5.1106,.2126,0;
Duplicates	CHEMBL108153_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p7.sdf