CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00841_s0_p0 (953)

Formula C₁₈H₂₃NO₃

MW 301.38

InChIKey JRWZLRBJNMZMFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.3477

PSA 72.72

MR 88.8007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.17187

PM7_Total_Energy_ev -3593.52938

PM7_Electronic_Energy_ev -24955.89162

PM7_Dipole_Debye 2.14224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 356.62

PM7_COSMO_Volue_cubic_ang 388.14

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.332434560268115

OPENEYE_Name 4-[2-[[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol

SMILES c1cc(ccc1CCC(C)NCCc2ccc(c(c2)O)O)O

Canonical_SMILES C[C@H](CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O

InChI 1/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

InChI_3D 1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:13,16,14,1,2,3,4,5,6,15,17,7,18,8,9,10,11,12,19,20,21,22/E:(4,5)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s14;s15;s13s16;s17s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;4.4649,-4.0012,0;-.8675,1.5027,0;.8675,1.5027,0;5.3331,-4.4975,0;3.5995,-5.5052,0;;3.5981,-4.5,0;0,2.0104,0;5.3345,-5.5027,0;4.4678,-6.0116,0;2,-2,0;0,-1,0;2.7321,-4,0;0,-2,0;1.866,-3.5,0;1,-2,0;1,-3,0;0,3.0104,0;6.2028,-5.9989,0;4.4692,-7.0116,0;-1.3001,.2469,0;1.3001,.2469,0;4.4641,-3.5012,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7654,-4.2462,0;3.1661,-5.7545,0;2,-1.5,0;2,-2.5,0;2.5,-2,0;.5,-1,0;-.5,-1,0;2.9821,-3.567,0;2.4821,-4.433,0;-.5,-2,0;0,-2.5,0;2.116,-3.067,0;1.616,-3.933,0;1,-1.5,0;.567,-3.25,0;-.433,3.2604,0;6.6347,-5.747,0;4.9026,-7.261,0;

Duplicates DB00841_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p0.sdf

Formula	C₁₈H₂₃NO₃
MW	301.38
InChIKey	JRWZLRBJNMZMFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.3477
PSA	72.72
MR	88.8007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.17187
PM7_Total_Energy_ev	-3593.52938
PM7_Electronic_Energy_ev	-24955.89162
PM7_Dipole_Debye	2.14224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	356.62
PM7_COSMO_Volue_cubic_ang	388.14
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.332434560268115
OPENEYE_Name	4-[2-[[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol
SMILES	c1cc(ccc1CCC(C)NCCc2ccc(c(c2)O)O)O
Canonical_SMILES	C[C@H](CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
InChI	1/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
InChI_3D	1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:13,16,14,1,2,3,4,5,6,15,17,7,18,8,9,10,11,12,19,20,21,22/E:(4,5)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s14;s15;s13s16;s17s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;4.4649,-4.0012,0;-.8675,1.5027,0;.8675,1.5027,0;5.3331,-4.4975,0;3.5995,-5.5052,0;;3.5981,-4.5,0;0,2.0104,0;5.3345,-5.5027,0;4.4678,-6.0116,0;2,-2,0;0,-1,0;2.7321,-4,0;0,-2,0;1.866,-3.5,0;1,-2,0;1,-3,0;0,3.0104,0;6.2028,-5.9989,0;4.4692,-7.0116,0;-1.3001,.2469,0;1.3001,.2469,0;4.4641,-3.5012,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7654,-4.2462,0;3.1661,-5.7545,0;2,-1.5,0;2,-2.5,0;2.5,-2,0;.5,-1,0;-.5,-1,0;2.9821,-3.567,0;2.4821,-4.433,0;-.5,-2,0;0,-2.5,0;2.116,-3.067,0;1.616,-3.933,0;1,-1.5,0;.567,-3.25,0;-.433,3.2604,0;6.6347,-5.747,0;4.9026,-7.261,0;
Duplicates	DB00841_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p0.sdf