CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100572_p0 (593)

Formula C₁₆H₂₃NO₃

MW 277.36

InChIKey BOKASTZDGGZFET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.3195

PSA 75.71

MR 78.4404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.23773

PM7_Total_Energy_ev -3348.23045

PM7_Electronic_Energy_ev -25019.22054

PM7_Dipole_Debye 2.02996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 302.85

PM7_COSMO_Volue_cubic_ang 345.99

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 2.37233081674674

OPENEYE_Name (1~{R},3~{S})-1-(aminomethyl)-3-cyclohexyl-isochromane-5,6-diol

SMILES c1cc(c(c2c1C(OC(C2)C3CCCCC3)CN)O)O

Canonical_SMILES NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)C1CCCCC1

InChI 1/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2

InChI_3D 1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,7,16,14,3,4,5,15,13,6,17,19,20,18/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;;s8;s8;s9;s10;s3;s11s12;s7s14;s13;s16;s13s15;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s19;s20;/rC:.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,-.4978,0;2.6026,-.5032,0;6.937,-.716,0;6.0703,-1.2149,0;6.9441,.284,0;5.2019,-.7087,0;6.0757,.7902,0;2.6052,1.5109,0;5.2002,.2965,0;3.4761,-.0036,0;3.7315,2.8503,0;4.3751,3.6157,0;3.4774,1.0034,0;-.8653,-.5013,0;.8675,-1.4978,0;.8678,2.0138,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;7.4299,-.6317,0;7.1065,-1.1864,0;6.3909,-1.5987,0;5.7477,-1.5969,0;7.1175,.753,0;7.436,.1942,0;5.0299,-1.1781,0;4.7095,-.6217,0;5.7574,1.1759,0;6.3994,1.1713,0;2.2833,1.8935,0;5.0321,.7674,0;3.6456,-.474,0;3.3488,3.1721,0;4.1142,2.5285,0;4.8674,3.5283,0;4.2046,4.0857,0;-.8646,-1.0013,0;1.3004,-1.748,0;

Duplicates CHEMBL100572_p0;CHEMBL314459_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p0.sdf

Formula	C₁₆H₂₃NO₃
MW	277.36
InChIKey	BOKASTZDGGZFET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.3195
PSA	75.71
MR	78.4404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.23773
PM7_Total_Energy_ev	-3348.23045
PM7_Electronic_Energy_ev	-25019.22054
PM7_Dipole_Debye	2.02996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	302.85
PM7_COSMO_Volue_cubic_ang	345.99
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	2.37233081674674
OPENEYE_Name	(1~{R},3~{S})-1-(aminomethyl)-3-cyclohexyl-isochromane-5,6-diol
SMILES	c1cc(c(c2c1C(OC(C2)C3CCCCC3)CN)O)O
Canonical_SMILES	NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)C1CCCCC1
InChI	1/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2
InChI_3D	1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,7,16,14,3,4,5,15,13,6,17,19,20,18/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;;s8;s8;s9;s10;s3;s11s12;s7s14;s13;s16;s13s15;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s19;s20;/rC:.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,-.4978,0;2.6026,-.5032,0;6.937,-.716,0;6.0703,-1.2149,0;6.9441,.284,0;5.2019,-.7087,0;6.0757,.7902,0;2.6052,1.5109,0;5.2002,.2965,0;3.4761,-.0036,0;3.7315,2.8503,0;4.3751,3.6157,0;3.4774,1.0034,0;-.8653,-.5013,0;.8675,-1.4978,0;.8678,2.0138,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;7.4299,-.6317,0;7.1065,-1.1864,0;6.3909,-1.5987,0;5.7477,-1.5969,0;7.1175,.753,0;7.436,.1942,0;5.0299,-1.1781,0;4.7095,-.6217,0;5.7574,1.1759,0;6.3994,1.1713,0;2.2833,1.8935,0;5.0321,.7674,0;3.6456,-.474,0;3.3488,3.1721,0;4.1142,2.5285,0;4.8674,3.5283,0;4.2046,4.0857,0;-.8646,-1.0013,0;1.3004,-1.748,0;
Duplicates	CHEMBL100572_p0;CHEMBL314459_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p0.sdf