CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00598_s0_p0 (657)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey SGUAFYQXFOLMHL-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.2266

PSA 95.58

MR 94.0114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.86448

PM7_Total_Energy_ev -3916.2526

PM7_Electronic_Energy_ev -30952.02968

PM7_Dipole_Debye 3.50773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 353.86

PM7_COSMO_Volue_cubic_ang 420.93

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.733846056800845

OPENEYE_Name 2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-1-methyl-3-phenyl-propyl]amino]ethyl]benzamide

SMILES c1ccc(cc1)CCC(C)NCC(c2ccc(c(c2)C(=O)N)O)O

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

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)/f/h20H2

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)/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:48cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,-.4523,0;-4.5001,-1.3228,0;-5.5,.4152,0;-6.0026,-.4553,0;0,2.0104,0;-4.5,.4123,0;-5.5052,-1.3287,0;-7.0026,-.4524,0;-2,4.0104,0;0,3.0104,0;-1,3.0104,0;-3.5,2.1444,0;-4,1.2783,0;-2,3.0104,0;-7.5052,-1.3169,0;-3,3.0104,0;-7.5001,.4151,0;-6.0052,-2.1948,0;-3.134,.7783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4975,-.4515,0;-4.2488,-1.7551,0;-5.7494,.8486,0;-2.5,4.0104,0;-1.5,4.0104,0;-2,4.5104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-3.067,1.8944,0;-3.933,2.3944,0;-4.433,1.5283,0;-2,2.5104,0;-7.2565,-1.7506,0;-8.0052,-1.3154,0;-3.25,3.4434,0;-5.7552,-2.6278,0;-2.701,1.0283,0;

Duplicates DB00598_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p0.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	SGUAFYQXFOLMHL-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.2266
PSA	95.58
MR	94.0114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.86448
PM7_Total_Energy_ev	-3916.2526
PM7_Electronic_Energy_ev	-30952.02968
PM7_Dipole_Debye	3.50773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	353.86
PM7_COSMO_Volue_cubic_ang	420.93
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.733846056800845
OPENEYE_Name	2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-1-methyl-3-phenyl-propyl]amino]ethyl]benzamide
SMILES	c1ccc(cc1)CCC(C)NCC(c2ccc(c(c2)C(=O)N)O)O
Canonical_SMILES	C[C@H](CCc1ccccc1)NC[C@@H](c1ccc(c(c1)C(=O)N)O)O
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)/f/h20H2
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)/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:48cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,-.4523,0;-4.5001,-1.3228,0;-5.5,.4152,0;-6.0026,-.4553,0;0,2.0104,0;-4.5,.4123,0;-5.5052,-1.3287,0;-7.0026,-.4524,0;-2,4.0104,0;0,3.0104,0;-1,3.0104,0;-3.5,2.1444,0;-4,1.2783,0;-2,3.0104,0;-7.5052,-1.3169,0;-3,3.0104,0;-7.5001,.4151,0;-6.0052,-2.1948,0;-3.134,.7783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4975,-.4515,0;-4.2488,-1.7551,0;-5.7494,.8486,0;-2.5,4.0104,0;-1.5,4.0104,0;-2,4.5104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-3.067,1.8944,0;-3.933,2.3944,0;-4.433,1.5283,0;-2,2.5104,0;-7.2565,-1.7506,0;-8.0052,-1.3154,0;-3.25,3.4434,0;-5.7552,-2.6278,0;-2.701,1.0283,0;
Duplicates	DB00598_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00598_s0_p0.sdf