CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11541_s0_p0 (9271)

Formula C₁₈H₂₃NO₃

MW 301.38

InChIKey YJQZYXCXBBCEAQ-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 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.133

PSA 72.72

MR 87.9395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.05815

PM7_Total_Energy_ev -3593.27312

PM7_Electronic_Energy_ev -25905.67524

PM7_Dipole_Debye 2.66877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 347.91

PM7_COSMO_Volue_cubic_ang 390.55

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.4077127118644066

OPENEYE_Name 4-[(3~{S})-3-[[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol

SMILES c1cc(ccc1CCC(C)NCC(c2ccc(cc2)O)O)O

Canonical_SMILES C[C@H](NC[C@@H](c1ccc(cc1)O)O)CCc1ccc(cc1)O

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

InChI_3D 1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18-/m0/s1

AuxInfo 1/0/N:13,15,14,1,2,3,4,5,6,7,8,16,18,9,10,11,12,17,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;s10s16;s13s15;s16s18;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;4.4627,-3.9975,0;3.5952,-5.5,0;-.8675,1.5027,0;.8675,1.5027,0;5.3332,-4.5001,0;4.4657,-6.0026,0;;3.5981,-4.5,0;0,2.0104,0;5.3391,-5.5052,0;2,-2,0;0,-1,0;0,-2,0;1.866,-3.5,0;2.7321,-4,0;1,-2,0;1,-3,0;0,3.0104,0;6.2052,-6.0052,0;2.2321,-4.866,0;-1.3001,.2469,0;1.3001,.2469,0;4.4619,-3.4975,0;3.1618,-5.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7655,-4.2488,0;4.4642,-6.5026,0;2,-1.5,0;2,-2.5,0;2.5,-2,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;2.116,-3.067,0;1.616,-3.933,0;2.9821,-3.567,0;1,-1.5,0;.567,-3.25,0;-.433,3.2604,0;6.6382,-5.7552,0;1.7321,-4.866,0;

Duplicates DB11541_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p0.sdf

Formula	C₁₈H₂₃NO₃
MW	301.38
InChIKey	YJQZYXCXBBCEAQ-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	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.133
PSA	72.72
MR	87.9395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.05815
PM7_Total_Energy_ev	-3593.27312
PM7_Electronic_Energy_ev	-25905.67524
PM7_Dipole_Debye	2.66877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	347.91
PM7_COSMO_Volue_cubic_ang	390.55
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.4077127118644066
OPENEYE_Name	4-[(3~{S})-3-[[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
SMILES	c1cc(ccc1CCC(C)NCC(c2ccc(cc2)O)O)O
Canonical_SMILES	C[C@H](NC[C@@H](c1ccc(cc1)O)O)CCc1ccc(cc1)O
InChI	1/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
InChI_3D	1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18-/m0/s1
AuxInfo	1/0/N:13,15,14,1,2,3,4,5,6,7,8,16,18,9,10,11,12,17,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;s10s16;s13s15;s16s18;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;4.4627,-3.9975,0;3.5952,-5.5,0;-.8675,1.5027,0;.8675,1.5027,0;5.3332,-4.5001,0;4.4657,-6.0026,0;;3.5981,-4.5,0;0,2.0104,0;5.3391,-5.5052,0;2,-2,0;0,-1,0;0,-2,0;1.866,-3.5,0;2.7321,-4,0;1,-2,0;1,-3,0;0,3.0104,0;6.2052,-6.0052,0;2.2321,-4.866,0;-1.3001,.2469,0;1.3001,.2469,0;4.4619,-3.4975,0;3.1618,-5.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7655,-4.2488,0;4.4642,-6.5026,0;2,-1.5,0;2,-2.5,0;2.5,-2,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;2.116,-3.067,0;1.616,-3.933,0;2.9821,-3.567,0;1,-1.5,0;.567,-3.25,0;-.433,3.2604,0;6.6382,-5.7552,0;1.7321,-4.866,0;
Duplicates	DB11541_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p0.sdf