CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105949_s0_p7 (6217)

Formula C₁₉H₂₅N₂O₃

MW 329.42

InChIKey UHJPXXSPEMKOOA-MSXQQNSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 1.8208

PSA 56.33

MR 99.0121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.4459

PM7_Total_Energy_ev -3921.91879

PM7_Electronic_Energy_ev -29398.76952

PM7_Dipole_Debye 6.36606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 376.76

PM7_COSMO_Volue_cubic_ang 410.19

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -7.288

PM7_Electronigativity_ev 7.288

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 7.372979455857857

OPENEYE_Name [(2~{S})-3,4-dihydro-2~{H}-1,4-benzoxazin-2-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]ammonium

SMILES c1ccc2c(c1)NCC(O2)C[NH2+]CCc3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)CC[NH2+]C[C@@H]1CNc2c(O1)cccc2

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/p+1/fC19H25N2O3/h20H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,1.0056,0;6.4248,6.5862,0;.8679,-.4977,0;.8679,1.5135,0;6.7709,7.5244,0;4.7952,7.1821,0;5.4402,6.4111,0;1.7371,0,0;1.7358,1.0056,0;6.1259,8.2954,0;5.1348,8.1281,0;3.4748,.0023,0;3.4735,1.0079,0;7.4576,9.4028,0;3.5081,8.7229,0;5.0982,5.4714,0;4.0721,2.6524,0;4.7561,4.5317,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4721,9.2335,0;4.4931,8.8951,0;-.4326,-.2506,0;-.4337,1.2543,0;6.7456,6.2027,0;.8677,-.9977,0;.8679,2.0135,0;7.2636,7.6098,0;4.3029,7.0945,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;7.5423,8.9101,0;7.373,9.8956,0;7.9504,9.4875,0;3.5942,8.2304,0;3.422,9.2154,0;3.0155,8.6368,0;5.568,5.3004,0;4.6283,5.6424,0;4.5419,2.4813,0;3.6022,2.8234,0;5.226,4.3607,0;4.2863,4.7027,0;2.6038,-.9989,0;3.9442,3.7631,0;4.8839,3.421,0;

Duplicates CHEMBL105949_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p7.sdf

Formula	C₁₉H₂₅N₂O₃
MW	329.42
InChIKey	UHJPXXSPEMKOOA-MSXQQNSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	1.8208
PSA	56.33
MR	99.0121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.4459
PM7_Total_Energy_ev	-3921.91879
PM7_Electronic_Energy_ev	-29398.76952
PM7_Dipole_Debye	6.36606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	376.76
PM7_COSMO_Volue_cubic_ang	410.19
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-7.288
PM7_Electronigativity_ev	7.288
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	7.372979455857857
OPENEYE_Name	[(2~{S})-3,4-dihydro-2~{H}-1,4-benzoxazin-2-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES	c1ccc2c(c1)NCC(O2)C[NH2+]CCc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)CC[NH2+]C[C@@H]1CNc2c(O1)cccc2
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/p+1/fC19H25N2O3/h20H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,1.0056,0;6.4248,6.5862,0;.8679,-.4977,0;.8679,1.5135,0;6.7709,7.5244,0;4.7952,7.1821,0;5.4402,6.4111,0;1.7371,0,0;1.7358,1.0056,0;6.1259,8.2954,0;5.1348,8.1281,0;3.4748,.0023,0;3.4735,1.0079,0;7.4576,9.4028,0;3.5081,8.7229,0;5.0982,5.4714,0;4.0721,2.6524,0;4.7561,4.5317,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4721,9.2335,0;4.4931,8.8951,0;-.4326,-.2506,0;-.4337,1.2543,0;6.7456,6.2027,0;.8677,-.9977,0;.8679,2.0135,0;7.2636,7.6098,0;4.3029,7.0945,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;7.5423,8.9101,0;7.373,9.8956,0;7.9504,9.4875,0;3.5942,8.2304,0;3.422,9.2154,0;3.0155,8.6368,0;5.568,5.3004,0;4.6283,5.6424,0;4.5419,2.4813,0;3.6022,2.8234,0;5.226,4.3607,0;4.2863,4.7027,0;2.6038,-.9989,0;3.9442,3.7631,0;4.8839,3.421,0;
Duplicates	CHEMBL105949_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105949_s0_p7.sdf