CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00723_s0_p0 (806)

Formula C₁₁H₁₇NO₃

MW 211.26

InChIKey WJAJPNHVVFWKKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.7847

PSA 64.71

MR 57.8752

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.63511

PM7_Total_Energy_ev -2651.97904

PM7_Electronic_Energy_ev -16654.99936

PM7_Dipole_Debye 1.1118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 245.55

PM7_COSMO_Volue_cubic_ang 268.77

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.1095029557815086

OPENEYE_Name (1~{R},2~{S})-2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

SMILES c1cc(c(cc1OC)C(C(C)N)O)OC

Canonical_SMILES COc1ccc(c(c1)[C@H]([C@@H](N)C)O)OC

InChI 1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3

InChI_3D 1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/t7-,11-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,11,5,4,6,10,12,13,14,15/rA:32cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s10;s11;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.47,2.995,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;1.2376,2.8676,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5999,1.6286,0;2.8487,1.1978,0;1.4888,3.2999,0;

Duplicates DB00723_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p0.sdf

Formula	C₁₁H₁₇NO₃
MW	211.26
InChIKey	WJAJPNHVVFWKKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.7847
PSA	64.71
MR	57.8752
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.63511
PM7_Total_Energy_ev	-2651.97904
PM7_Electronic_Energy_ev	-16654.99936
PM7_Dipole_Debye	1.1118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	245.55
PM7_COSMO_Volue_cubic_ang	268.77
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.1095029557815086
OPENEYE_Name	(1~{R},2~{S})-2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol
SMILES	c1cc(c(cc1OC)C(C(C)N)O)OC
Canonical_SMILES	COc1ccc(c(c1)[C@H]([C@@H](N)C)O)OC
InChI	1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
InChI_3D	1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/t7-,11-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,11,5,4,6,10,12,13,14,15/rA:32cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s10;s11;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.47,2.995,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;1.2376,2.8676,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5999,1.6286,0;2.8487,1.1978,0;1.4888,3.2999,0;
Duplicates	DB00723_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p0.sdf