CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13398_p0 (11141)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey GDYUVHBMFVMBAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.3706

PSA 58.56

MR 90.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.38306

PM7_Total_Energy_ev -3715.46023

PM7_Electronic_Energy_ev -26593.87319

PM7_Dipole_Debye 4.08184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 361.34

PM7_COSMO_Volue_cubic_ang 397.81

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.9311567372585525

OPENEYE_Name 3-[[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-(3-methoxyphenyl)propan-1-one

SMILES c1ccc(cc1)C(C(C)NCCC(=O)c2cccc(c2)OC)O

Canonical_SMILES COc1cccc(c1)C(=O)CCN[C@H]([C@@H](c1ccccc1)O)C

InChI 1/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3

InChI_3D 1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1

AuxInfo 1/0/N:14,15,1,2,3,4,6,7,5,8,16,17,9,19,11,10,12,13,18,20,21,22,23/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;;s13;s16;s11;s14s18;s17s19;d13;s18;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0013,5.7388,0;4.0013,5.7432,0;-.8675,1.5027,0;.8675,1.5027,0;5.5052,6.6086,0;4.0039,7.4783,0;3.5,6.6085,0;0,2.0104,0;5.009,7.4827,0;2.5,6.6085,0;0,5.0104,0;5.0115,9.2148,0;2,5.7425,0;1.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;2,7.4745,0;-1,3.0104,0;5.5103,8.348,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.25,5.3051,0;3.7506,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0052,6.6064,0;3.7532,7.9109,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;4.5781,8.9654,0;5.4449,9.4642,0;4.7621,9.6482,0;1.567,5.9925,0;2.433,5.4925,0;1.067,5.1264,0;1.933,4.6264,0;.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;-1.25,3.4434,0;

Duplicates DB13398_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	GDYUVHBMFVMBAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.3706
PSA	58.56
MR	90.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.38306
PM7_Total_Energy_ev	-3715.46023
PM7_Electronic_Energy_ev	-26593.87319
PM7_Dipole_Debye	4.08184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	361.34
PM7_COSMO_Volue_cubic_ang	397.81
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.9311567372585525
OPENEYE_Name	3-[[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-(3-methoxyphenyl)propan-1-one
SMILES	c1ccc(cc1)C(C(C)NCCC(=O)c2cccc(c2)OC)O
Canonical_SMILES	COc1cccc(c1)C(=O)CCN[C@H]([C@@H](c1ccccc1)O)C
InChI	1/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3
InChI_3D	1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1
AuxInfo	1/0/N:14,15,1,2,3,4,6,7,5,8,16,17,9,19,11,10,12,13,18,20,21,22,23/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;;s13;s16;s11;s14s18;s17s19;d13;s18;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0013,5.7388,0;4.0013,5.7432,0;-.8675,1.5027,0;.8675,1.5027,0;5.5052,6.6086,0;4.0039,7.4783,0;3.5,6.6085,0;0,2.0104,0;5.009,7.4827,0;2.5,6.6085,0;0,5.0104,0;5.0115,9.2148,0;2,5.7425,0;1.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;2,7.4745,0;-1,3.0104,0;5.5103,8.348,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.25,5.3051,0;3.7506,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0052,6.6064,0;3.7532,7.9109,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;4.5781,8.9654,0;5.4449,9.4642,0;4.7621,9.6482,0;1.567,5.9925,0;2.433,5.4925,0;1.067,5.1264,0;1.933,4.6264,0;.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;-1.25,3.4434,0;
Duplicates	DB13398_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p0.sdf