CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13398_p7 (11142)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey GDYUVHBMFVMBAF-WDQLHXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 1.9535

PSA 63.14

MR 92.0647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.33064

PM7_Total_Energy_ev -3722.9602

PM7_Electronic_Energy_ev -27000.1433

PM7_Dipole_Debye 7.10177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.386

PM7_LUMO_Energy_ev -3.548

PM7_COSMO_Area_square_ang 364.1

PM7_COSMO_Volue_cubic_ang 402.46

PM7_Electron_Affinity_ev 3.548

PM7_Ionization_Energy_ev 11.386

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -7.467

PM7_Electronigativity_ev 7.467

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 7.113560729778005

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-[3-(3-methoxyphenyl)-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)C(C(C)[NH2+]CCC(=O)c2cccc(c2)OC)O

Canonical_SMILES COc1cccc(c1)C(=O)CC[NH2+][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/p+1/fC19H24NO3/h20H/q+1

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/p+1/t14-,19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0038,2.2791,0;-5.5,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5025,1.4078,0;-3.9987,2.2731,0;-4.5,3.1444,0;0,2.0104,0;-4.4974,1.4004,0;-4,4.0104,0;0,5.0104,0;-4.4999,-.3316,0;-3,4.0104,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-4.5,4.8764,0;1,3.0104,0;-3.9986,.5337,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5038,2.2805,0;-5.7494,3.5763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7544,.9759,0;-3.4987,2.2739,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-4.9325,-.081,0;-4.0672,-.5823,0;-4.7505,-.7643,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;1.25,3.4434,0;-1,4.5104,0;

Duplicates DB13398_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	GDYUVHBMFVMBAF-WDQLHXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	1.9535
PSA	63.14
MR	92.0647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.33064
PM7_Total_Energy_ev	-3722.9602
PM7_Electronic_Energy_ev	-27000.1433
PM7_Dipole_Debye	7.10177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.386
PM7_LUMO_Energy_ev	-3.548
PM7_COSMO_Area_square_ang	364.1
PM7_COSMO_Volue_cubic_ang	402.46
PM7_Electron_Affinity_ev	3.548
PM7_Ionization_Energy_ev	11.386
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-7.467
PM7_Electronigativity_ev	7.467
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	7.113560729778005
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-[3-(3-methoxyphenyl)-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)C(C(C)[NH2+]CCC(=O)c2cccc(c2)OC)O
Canonical_SMILES	COc1cccc(c1)C(=O)CC[NH2+][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/p+1/fC19H24NO3/h20H/q+1
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/p+1/t14-,19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0038,2.2791,0;-5.5,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5025,1.4078,0;-3.9987,2.2731,0;-4.5,3.1444,0;0,2.0104,0;-4.4974,1.4004,0;-4,4.0104,0;0,5.0104,0;-4.4999,-.3316,0;-3,4.0104,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-4.5,4.8764,0;1,3.0104,0;-3.9986,.5337,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5038,2.2805,0;-5.7494,3.5763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7544,.9759,0;-3.4987,2.2739,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-4.9325,-.081,0;-4.0672,-.5823,0;-4.7505,-.7643,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;1.25,3.4434,0;-1,4.5104,0;
Duplicates	DB13398_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13398_p7.sdf