CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00983_s0_p7 (1151)

Formula C₁₉H₂₅N₂O₄

MW 345.42

InChIKey BPZSYCZIITTYBL-UOGYCJSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.906

PSA 95.4

MR 98.7539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.56606

PM7_Total_Energy_ev -4218.55846

PM7_Electronic_Energy_ev -35712.16891

PM7_Dipole_Debye 7.09688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -3.482

PM7_COSMO_Area_square_ang 332.25

PM7_COSMO_Volue_cubic_ang 442.96

PM7_Electron_Affinity_ev 3.482

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -7.639

PM7_Electronigativity_ev 7.639

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 7.018802140967043

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

SMILES c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c(c2)NC=O)O)O)OC

Canonical_SMILES O=CNc1cc(ccc1O)[C@H](C[NH2+][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)/p+1/fC19H25N2O4/h20-21H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8675,.4975,0;.8675,.4975,0;4.4975,-1.1325,0;-.8675,1.5027,0;.8675,1.5027,0;5.5027,-1.1325,0;4.4975,-2.8675,0;;4,-2,0;5.5027,-2.8675,0;0,2.0104,0;6.0104,-2,0;5.4976,-4.5995,0;-1,-2,0;-.866,3.5104,0;0,-1,0;2,-2,0;3,-2,0;0,-2,0;6.0001,-3.735,0;1,-2,0;4.4976,-4.5966,0;7.0104,-2,0;3,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.2469,-.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7514,-.6988,0;4.2469,-3.3001,0;5.7463,-5.0333,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;2,-2.5,0;2,-1.5,0;3,-1.5,0;0,-2.5,0;6.5001,-3.7365,0;1,-2.5,0;7.2604,-1.567,0;2.567,-3.25,0;1,-1.5,0;

Duplicates DB00983_s0_p7;DB01274_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p7.sdf

Formula	C₁₉H₂₅N₂O₄
MW	345.42
InChIKey	BPZSYCZIITTYBL-UOGYCJSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.906
PSA	95.4
MR	98.7539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.56606
PM7_Total_Energy_ev	-4218.55846
PM7_Electronic_Energy_ev	-35712.16891
PM7_Dipole_Debye	7.09688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-3.482
PM7_COSMO_Area_square_ang	332.25
PM7_COSMO_Volue_cubic_ang	442.96
PM7_Electron_Affinity_ev	3.482
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-7.639
PM7_Electronigativity_ev	7.639
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	7.018802140967043
OPENEYE_Name	[(2~{R})-2-(3-formamido-4-hydroxy-phenyl)-2-hydroxy-ethyl]-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c(c2)NC=O)O)O)OC
Canonical_SMILES	O=CNc1cc(ccc1O)[C@H](C[NH2+][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)/p+1/fC19H25N2O4/h20-21H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8675,.4975,0;.8675,.4975,0;4.4975,-1.1325,0;-.8675,1.5027,0;.8675,1.5027,0;5.5027,-1.1325,0;4.4975,-2.8675,0;;4,-2,0;5.5027,-2.8675,0;0,2.0104,0;6.0104,-2,0;5.4976,-4.5995,0;-1,-2,0;-.866,3.5104,0;0,-1,0;2,-2,0;3,-2,0;0,-2,0;6.0001,-3.735,0;1,-2,0;4.4976,-4.5966,0;7.0104,-2,0;3,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.2469,-.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7514,-.6988,0;4.2469,-3.3001,0;5.7463,-5.0333,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;2,-2.5,0;2,-1.5,0;3,-1.5,0;0,-2.5,0;6.5001,-3.7365,0;1,-2.5,0;7.2604,-1.567,0;2.567,-3.25,0;1,-1.5,0;
Duplicates	DB00983_s0_p7;DB01274_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00983_s0_p7.sdf