CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105434_s0_p0 (5639)

Formula C₁₃H₁₉NO₃

MW 237.3

InChIKey MQBIFSRHBOTBBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.1005

PSA 61.72

MR 66.2277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.87801

PM7_Total_Energy_ev -2925.17461

PM7_Electronic_Energy_ev -19355.09365

PM7_Dipole_Debye 1.18482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 272.88

PM7_COSMO_Volue_cubic_ang 291.98

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.3448202517162473

OPENEYE_Name (1~{S})-1-[(isopropylamino)methyl]isochromane-5,6-diol

SMILES c1cc(c(c2c1C(OCC2)CNC(C)C)O)O

Canonical_SMILES CC(NC[C@H]1OCCc2c1ccc(c2O)O)C

InChI 1/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3

InChI_3D 1S/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:10,11,1,2,7,8,12,13,3,4,5,9,6,14,16,17,15/E:(1,2)/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;;;s9;s10s11;s12s13;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;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;3.4761,-.0036,0;2.6052,1.5109,0;5.0517,3.8516,0;4.7023,1.8823,0;3.2488,2.2763,0;4.877,2.867,0;3.8924,3.0416,0;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;3.9687,.0821,0;3.6456,-.474,0;2.2833,1.8935,0;5.544,3.7642,0;4.5594,3.9389,0;5.139,4.3439,0;5.1946,1.795,0;4.21,1.9697,0;4.615,1.39,0;2.8661,2.5981,0;3.6315,1.9545,0;5.3693,2.7796,0;3.7219,3.5117,0;-.8646,-1.0013,0;1.3004,-1.748,0;

Duplicates CHEMBL105434_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p0.sdf

Formula	C₁₃H₁₉NO₃
MW	237.3
InChIKey	MQBIFSRHBOTBBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.1005
PSA	61.72
MR	66.2277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.87801
PM7_Total_Energy_ev	-2925.17461
PM7_Electronic_Energy_ev	-19355.09365
PM7_Dipole_Debye	1.18482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	272.88
PM7_COSMO_Volue_cubic_ang	291.98
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.3448202517162473
OPENEYE_Name	(1~{S})-1-[(isopropylamino)methyl]isochromane-5,6-diol
SMILES	c1cc(c(c2c1C(OCC2)CNC(C)C)O)O
Canonical_SMILES	CC(NC[C@H]1OCCc2c1ccc(c2O)O)C
InChI	1/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3
InChI_3D	1S/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:10,11,1,2,7,8,12,13,3,4,5,9,6,14,16,17,15/E:(1,2)/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;;;s9;s10s11;s12s13;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;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;3.4761,-.0036,0;2.6052,1.5109,0;5.0517,3.8516,0;4.7023,1.8823,0;3.2488,2.2763,0;4.877,2.867,0;3.8924,3.0416,0;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;3.9687,.0821,0;3.6456,-.474,0;2.2833,1.8935,0;5.544,3.7642,0;4.5594,3.9389,0;5.139,4.3439,0;5.1946,1.795,0;4.21,1.9697,0;4.615,1.39,0;2.8661,2.5981,0;3.6315,1.9545,0;5.3693,2.7796,0;3.7219,3.5117,0;-.8646,-1.0013,0;1.3004,-1.748,0;
Duplicates	CHEMBL105434_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105434_s0_p0.sdf