CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00983_s0_p0 (1150)

Formula C₁₉H₂₄N₂O₄

MW 344.41

InChIKey BPZSYCZIITTYBL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.3231

PSA 90.82

MR 97.4962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.29126

PM7_Total_Energy_ev -4210.9138

PM7_Electronic_Energy_ev -35091.68391

PM7_Dipole_Debye 4.25172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 334.31

PM7_COSMO_Volue_cubic_ang 442.48

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 2.2302228490832157

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide

SMILES c1cc(ccc1CC(C)NCC(c2ccc(c(c2)NC=O)O)O)OC

Canonical_SMILES O=CNc1cc(ccc1O)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O

InChI 1/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,16,7,17,13,19,8,9,11,10,12,18,21,20,22,23,24,25/E:(3,4)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;;s8;;s9s17;s14s16;s10s13;s17s19;d13;s12;s18;s11s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.5952,-4.5,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4657,-5.0026,0;-4.4627,-2.9975,0;;-3.5981,-3.5,0;-5.3332,-3.5001,0;0,2.0104,0;-5.3391,-4.5052,0;-6.1948,-1.9975,0;-2,-1,0;-.866,3.5104,0;0,-1,0;-1.866,-2.5,0;-2.7321,-3,0;-1,-1,0;-6.1977,-2.9975,0;-1,-2,0;-5.3273,-1.5001,0;-6.2052,-5.0052,0;-2.2321,-3.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1618,-4.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4642,-5.5026,0;-4.4619,-2.4975,0;-6.6271,-1.7462,0;-2,-.5,0;-2,-1.5,0;-2.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;0,-1.5,0;-2.116,-2.067,0;-1.616,-2.933,0;-2.9821,-2.567,0;-1,-.5,0;-6.6315,-3.2462,0;-.567,-2.25,0;-6.2052,-5.5052,0;-1.7321,-3.866,0;

Duplicates DB00983_s0_p0;DB01274_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p0.sdf

Formula	C₁₉H₂₄N₂O₄
MW	344.41
InChIKey	BPZSYCZIITTYBL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.3231
PSA	90.82
MR	97.4962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.29126
PM7_Total_Energy_ev	-4210.9138
PM7_Electronic_Energy_ev	-35091.68391
PM7_Dipole_Debye	4.25172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	334.31
PM7_COSMO_Volue_cubic_ang	442.48
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	2.2302228490832157
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide
SMILES	c1cc(ccc1CC(C)NCC(c2ccc(c(c2)NC=O)O)O)OC
Canonical_SMILES	O=CNc1cc(ccc1O)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O
InChI	1/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,16,7,17,13,19,8,9,11,10,12,18,21,20,22,23,24,25/E:(3,4)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;;s8;;s9s17;s14s16;s10s13;s17s19;d13;s12;s18;s11s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.5952,-4.5,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4657,-5.0026,0;-4.4627,-2.9975,0;;-3.5981,-3.5,0;-5.3332,-3.5001,0;0,2.0104,0;-5.3391,-4.5052,0;-6.1948,-1.9975,0;-2,-1,0;-.866,3.5104,0;0,-1,0;-1.866,-2.5,0;-2.7321,-3,0;-1,-1,0;-6.1977,-2.9975,0;-1,-2,0;-5.3273,-1.5001,0;-6.2052,-5.0052,0;-2.2321,-3.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1618,-4.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4642,-5.5026,0;-4.4619,-2.4975,0;-6.6271,-1.7462,0;-2,-.5,0;-2,-1.5,0;-2.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;0,-1.5,0;-2.116,-2.067,0;-1.616,-2.933,0;-2.9821,-2.567,0;-1,-.5,0;-6.6315,-3.2462,0;-.567,-2.25,0;-6.2052,-5.5052,0;-1.7321,-3.866,0;
Duplicates	DB00983_s0_p0;DB01274_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p0.sdf