CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100572_p7 (594)

Formula C₁₆H₂₄NO₃

MW 278.37

InChIKey BOKASTZDGGZFET-RFEXLTKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.9024

PSA 77.33

MR 79.6981

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.89973

PM7_Total_Energy_ev -3355.28935

PM7_Electronic_Energy_ev -25421.58255

PM7_Dipole_Debye 15.34735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.637

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 304.6

PM7_COSMO_Volue_cubic_ang 348.85

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 11.637

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -7.6495

PM7_Electronigativity_ev 7.6495

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 7.337285297805643

OPENEYE_Name [(1~{R},3~{S})-3-cyclohexyl-5,6-dihydroxy-isochroman-1-yl]methylammonium

SMILES c1cc(c(c2c1C(OC(C2)C3CCCCC3)C[NH3+])O)O

Canonical_SMILES [NH3+]C[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/p+1/fC16H24NO3/h17H/q+1

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/p+1/t14-,15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;3.9924,3.9375,0;4.7578,3.2939,0;-.8646,-1.0013,0;1.3004,-1.748,0;4.6969,3.9983,0;

Duplicates CHEMBL100572_p7;CHEMBL314459_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p7.sdf

Formula	C₁₆H₂₄NO₃
MW	278.37
InChIKey	BOKASTZDGGZFET-RFEXLTKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.9024
PSA	77.33
MR	79.6981
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.89973
PM7_Total_Energy_ev	-3355.28935
PM7_Electronic_Energy_ev	-25421.58255
PM7_Dipole_Debye	15.34735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.637
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	304.6
PM7_COSMO_Volue_cubic_ang	348.85
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	11.637
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-7.6495
PM7_Electronigativity_ev	7.6495
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	7.337285297805643
OPENEYE_Name	[(1~{R},3~{S})-3-cyclohexyl-5,6-dihydroxy-isochroman-1-yl]methylammonium
SMILES	c1cc(c(c2c1C(OC(C2)C3CCCCC3)C[NH3+])O)O
Canonical_SMILES	[NH3+]C[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/p+1/fC16H24NO3/h17H/q+1
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/p+1/t14-,15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;3.9924,3.9375,0;4.7578,3.2939,0;-.8646,-1.0013,0;1.3004,-1.748,0;4.6969,3.9983,0;
Duplicates	CHEMBL100572_p7;CHEMBL314459_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100572_p7.sdf