CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105949_s0_p0 (6216)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey UHJPXXSPEMKOOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.2379

PSA 51.75

MR 97.7544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.26402

PM7_Total_Energy_ev -3914.59313

PM7_Electronic_Energy_ev -28702.25179

PM7_Dipole_Debye 2.00852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.973

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 376.54

PM7_COSMO_Volue_cubic_ang 406.99

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 7.973

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -3.935

PM7_Electronigativity_ev 3.935

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 1.9173136453689945

OPENEYE_Name ~{N}-[[(2~{R})-3,4-dihydro-2~{H}-1,4-benzoxazin-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

SMILES c1ccc2c(c1)NCC(O2)CNCCc3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(CCNC[C@@H]2CNc3c(O2)cccc3)ccc1OC

InChI 1/C19H24N2O3/c1-22-18-8-7-14(11-19(18)23-2)9-10-20-12-15-13-21-16-5-3-4-6-17(16)24-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3

InChI_3D 1S/C19H24N2O3/c1-22-18-8-7-14(11-19(18)23-2)9-10-20-12-15-13-21-16-5-3-4-6-17(16)24-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:15,16,1,2,4,5,3,6,17,19,7,18,13,8,14,9,10,11,12,21,20,23,24,22/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;s8;s14;s17;s9s13;s18s19;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0056,0;2.8264,6.8304,0;.8679,-.4977,0;.8679,1.5135,0;2.187,7.5993,0;1.4956,5.7171,0;2.4858,5.8902,0;1.7371,0,0;1.7358,1.0056,0;1.1968,7.4262,0;.8461,6.4842,0;3.4748,.0023,0;3.4735,1.0079,0;.9036,9.1332,0;-.7806,7.079,0;3.1285,5.1241,0;4.0721,2.6524,0;3.7713,4.3581,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;.5574,8.1951,0;-.139,6.312,0;-.4326,-.2506,0;-.4337,1.2543,0;3.319,6.9165,0;.8677,-.9977,0;.8679,2.0135,0;2.3594,8.0686,0;1.3253,5.247,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.3727,8.9602,0;.4345,9.3063,0;1.0767,9.6023,0;-.3972,7.3998,0;-1.1641,6.7582,0;-1.1015,7.4625,0;2.7455,4.8028,0;3.5116,5.4455,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1543,4.6795,0;3.3883,4.0367,0;2.6038,-.9989,0;4.9065,3.6789,0;

Duplicates CHEMBL105949_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p0.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	UHJPXXSPEMKOOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.2379
PSA	51.75
MR	97.7544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.26402
PM7_Total_Energy_ev	-3914.59313
PM7_Electronic_Energy_ev	-28702.25179
PM7_Dipole_Debye	2.00852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.973
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	376.54
PM7_COSMO_Volue_cubic_ang	406.99
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	7.973
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-3.935
PM7_Electronigativity_ev	3.935
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	1.9173136453689945
OPENEYE_Name	~{N}-[[(2~{R})-3,4-dihydro-2~{H}-1,4-benzoxazin-2-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILES	c1ccc2c(c1)NCC(O2)CNCCc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(CCNC[C@@H]2CNc3c(O2)cccc3)ccc1OC
InChI	1/C19H24N2O3/c1-22-18-8-7-14(11-19(18)23-2)9-10-20-12-15-13-21-16-5-3-4-6-17(16)24-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3
InChI_3D	1S/C19H24N2O3/c1-22-18-8-7-14(11-19(18)23-2)9-10-20-12-15-13-21-16-5-3-4-6-17(16)24-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:15,16,1,2,4,5,3,6,17,19,7,18,13,8,14,9,10,11,12,21,20,23,24,22/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;s8;s14;s17;s9s13;s18s19;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0056,0;2.8264,6.8304,0;.8679,-.4977,0;.8679,1.5135,0;2.187,7.5993,0;1.4956,5.7171,0;2.4858,5.8902,0;1.7371,0,0;1.7358,1.0056,0;1.1968,7.4262,0;.8461,6.4842,0;3.4748,.0023,0;3.4735,1.0079,0;.9036,9.1332,0;-.7806,7.079,0;3.1285,5.1241,0;4.0721,2.6524,0;3.7713,4.3581,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;.5574,8.1951,0;-.139,6.312,0;-.4326,-.2506,0;-.4337,1.2543,0;3.319,6.9165,0;.8677,-.9977,0;.8679,2.0135,0;2.3594,8.0686,0;1.3253,5.247,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.3727,8.9602,0;.4345,9.3063,0;1.0767,9.6023,0;-.3972,7.3998,0;-1.1641,6.7582,0;-1.1015,7.4625,0;2.7455,4.8028,0;3.5116,5.4455,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1543,4.6795,0;3.3883,4.0367,0;2.6038,-.9989,0;4.9065,3.6789,0;
Duplicates	CHEMBL105949_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p0.sdf