CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00598_s0_p7 (658)

Formula C₁₉H₂₅N₂O₃

MW 329.42

InChIKey SGUAFYQXFOLMHL-KNHYSSHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 1.8095

PSA 100.16

MR 95.2691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.89567

PM7_Total_Energy_ev -3923.68109

PM7_Electronic_Energy_ev -31612.75138

PM7_Dipole_Debye 5.37386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.166

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 349.26

PM7_COSMO_Volue_cubic_ang 425.38

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 12.166

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -7.936

PM7_Electronigativity_ev 7.936

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 7.4444557919621746

OPENEYE_Name [(2~{R})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]-[(1~{R})-1-methyl-3-phenyl-propyl]ammonium

SMILES c1ccc(cc1)CCC(C)[NH2+]CC(c2ccc(c(c2)C(=O)N)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)C(=O)N)O)C[NH2+][C@@H](CCc1ccccc1)C

InChI 1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/fC19H25N2O3/h21H,20H2/q+1

InChI_3D 1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,16,15,6,7,8,17,19,10,11,9,12,18,13,20,21,23,24,22/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s10;s15;;s11s17;s14s16;s13;s17s19;d13;s12;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1325,7.5079,0;-1.1325,8.5131,0;-2.8675,7.5079,0;-2.8675,8.5131,0;0,2.0104,0;-2,7.0104,0;-2,9.0208,0;-3.735,9.0105,0;-3,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,5.0104,0;-2,6.0104,0;-2,3.0104,0;-3.7379,10.0105,0;-2,4.0104,0;-4.5995,8.508,0;-2,10.0208,0;-1,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6999,7.2573,0;-.6988,8.7618,0;-3.3002,7.2573,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,5.0104,0;-2.5,5.0104,0;-2.5,6.0104,0;-2,2.5104,0;-3.3057,10.2618,0;-4.1717,10.2593,0;-1.5,4.0104,0;-1.567,10.2708,0;-.75,5.5774,0;-2.5,4.0104,0;

Duplicates DB00598_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p7.sdf

Formula	C₁₉H₂₅N₂O₃
MW	329.42
InChIKey	SGUAFYQXFOLMHL-KNHYSSHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	1.8095
PSA	100.16
MR	95.2691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.89567
PM7_Total_Energy_ev	-3923.68109
PM7_Electronic_Energy_ev	-31612.75138
PM7_Dipole_Debye	5.37386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.166
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	349.26
PM7_COSMO_Volue_cubic_ang	425.38
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	12.166
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-7.936
PM7_Electronigativity_ev	7.936
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	7.4444557919621746
OPENEYE_Name	[(2~{R})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]-[(1~{R})-1-methyl-3-phenyl-propyl]ammonium
SMILES	c1ccc(cc1)CCC(C)[NH2+]CC(c2ccc(c(c2)C(=O)N)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)C(=O)N)O)C[NH2+][C@@H](CCc1ccccc1)C
InChI	1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/fC19H25N2O3/h21H,20H2/q+1
InChI_3D	1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,16,15,6,7,8,17,19,10,11,9,12,18,13,20,21,23,24,22/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s10;s15;;s11s17;s14s16;s13;s17s19;d13;s12;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1325,7.5079,0;-1.1325,8.5131,0;-2.8675,7.5079,0;-2.8675,8.5131,0;0,2.0104,0;-2,7.0104,0;-2,9.0208,0;-3.735,9.0105,0;-3,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,5.0104,0;-2,6.0104,0;-2,3.0104,0;-3.7379,10.0105,0;-2,4.0104,0;-4.5995,8.508,0;-2,10.0208,0;-1,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6999,7.2573,0;-.6988,8.7618,0;-3.3002,7.2573,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,5.0104,0;-2.5,5.0104,0;-2.5,6.0104,0;-2,2.5104,0;-3.3057,10.2618,0;-4.1717,10.2593,0;-1.5,4.0104,0;-1.567,10.2708,0;-.75,5.5774,0;-2.5,4.0104,0;
Duplicates	DB00598_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p7.sdf