CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01102_p0 (1288)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey IIRWWTKISYTTBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.8402

PSA 92.95

MR 89.9625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.0025

PM7_Total_Energy_ev -3888.64098

PM7_Electronic_Energy_ev -26467.44626

PM7_Dipole_Debye 2.03708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 369.73

PM7_COSMO_Volue_cubic_ang 396.56

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.561885635231727

OPENEYE_Name 4-[(1~{R})-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol

SMILES c1cc(ccc1CCCCNCC(c2ccc(c(c2)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCCCNC[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2

InChI_3D 1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

AuxInfo 1/0/N:14,15,13,1,2,3,4,5,6,16,7,17,8,9,10,11,12,18,19,20,21,22,23/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s13;s14;s15;;s9s17;s16s17;s10;s11;s12;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;3.4649,-6.0012,0;-.8675,1.5027,0;.8675,1.5027,0;4.3331,-6.4975,0;2.5995,-7.5052,0;;2.5981,-6.5,0;0,2.0104,0;4.3345,-7.5027,0;3.4678,-8.0116,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;.866,-5.5,0;1.7321,-6,0;0,-5,0;0,3.0104,0;5.2028,-7.9989,0;3.4692,-9.0116,0;1.232,-6.866,0;-1.3001,.2469,0;1.3001,.2469,0;3.4641,-5.5012,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7654,-6.2462,0;2.1661,-7.7546,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;.616,-5.933,0;1.116,-5.067,0;1.9821,-5.567,0;-.433,-5.25,0;-.433,3.2604,0;5.6347,-7.747,0;3.9026,-9.261,0;.732,-6.866,0;

Duplicates DB01102_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p0.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	IIRWWTKISYTTBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.8402
PSA	92.95
MR	89.9625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.0025
PM7_Total_Energy_ev	-3888.64098
PM7_Electronic_Energy_ev	-26467.44626
PM7_Dipole_Debye	2.03708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	369.73
PM7_COSMO_Volue_cubic_ang	396.56
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.561885635231727
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol
SMILES	c1cc(ccc1CCCCNCC(c2ccc(c(c2)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCCCNC[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2
InChI_3D	1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1
AuxInfo	1/0/N:14,15,13,1,2,3,4,5,6,16,7,17,8,9,10,11,12,18,19,20,21,22,23/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s13;s14;s15;;s9s17;s16s17;s10;s11;s12;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;3.4649,-6.0012,0;-.8675,1.5027,0;.8675,1.5027,0;4.3331,-6.4975,0;2.5995,-7.5052,0;;2.5981,-6.5,0;0,2.0104,0;4.3345,-7.5027,0;3.4678,-8.0116,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;.866,-5.5,0;1.7321,-6,0;0,-5,0;0,3.0104,0;5.2028,-7.9989,0;3.4692,-9.0116,0;1.232,-6.866,0;-1.3001,.2469,0;1.3001,.2469,0;3.4641,-5.5012,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7654,-6.2462,0;2.1661,-7.7546,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;.616,-5.933,0;1.116,-5.067,0;1.9821,-5.567,0;-.433,-5.25,0;-.433,3.2604,0;5.6347,-7.747,0;3.9026,-9.261,0;.732,-6.866,0;
Duplicates	DB01102_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p0.sdf