CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00423_s0 (423)

Formula C₁₁H₁₅NO₅

MW 241.24

InChIKey GNXFOGHNGIVQEH-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.2305

PSA 91.01

MR 59.3902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.11394

PM7_Total_Energy_ev -3215.78988

PM7_Electronic_Energy_ev -20327.98458

PM7_Dipole_Debye 5.33156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 255.42

PM7_COSMO_Volue_cubic_ang 285.81

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.3378449614568204

OPENEYE_Name [(2~{R})-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate

SMILES c1ccc(c(c1)OC)OCC(COC(=O)N)O

Canonical_SMILES COc1ccccc1OC[C@H](COC(=O)N)O

InChI 1/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,10,11,5,6,7,12,14,13,15,16,17/F:m/rA:32cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9s10;s7;d7;s11;s5s8;s6s9;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.3301,4.5104,0;1.7379,3.0001,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-4.3301,3.5104,0;-5.1962,5.0104,0;-2.2321,3.1444,0;1.735,2.0001,0;0,3.0104,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-3.8971,3.2604,0;-4.7631,3.2604,0;-1.9821,2.7114,0;

Duplicates DB00423_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00423_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00423_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00423_s0.sdf

Formula	C₁₁H₁₅NO₅
MW	241.24
InChIKey	GNXFOGHNGIVQEH-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.2305
PSA	91.01
MR	59.3902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.11394
PM7_Total_Energy_ev	-3215.78988
PM7_Electronic_Energy_ev	-20327.98458
PM7_Dipole_Debye	5.33156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	255.42
PM7_COSMO_Volue_cubic_ang	285.81
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.3378449614568204
OPENEYE_Name	[(2~{R})-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
SMILES	c1ccc(c(c1)OC)OCC(COC(=O)N)O
Canonical_SMILES	COc1ccccc1OC[C@H](COC(=O)N)O
InChI	1/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,10,11,5,6,7,12,14,13,15,16,17/F:m/rA:32cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9s10;s7;d7;s11;s5s8;s6s9;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.3301,4.5104,0;1.7379,3.0001,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-4.3301,3.5104,0;-5.1962,5.0104,0;-2.2321,3.1444,0;1.735,2.0001,0;0,3.0104,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-3.8971,3.2604,0;-4.7631,3.2604,0;-1.9821,2.7114,0;
Duplicates	DB00423_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00423_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00423_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00423_s0.sdf