CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07960 (7471)

Formula C₁₂H₁₉NO₆

MW 273.29

InChIKey QDVFOADQCFRSSP-JHVZOGCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.2403

PSA 105.09

MR 65.3153

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.96637

PM7_Total_Energy_ev -3688.59149

PM7_Electronic_Energy_ev -24732.16905

PM7_Dipole_Debye 7.50731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 298.54

PM7_COSMO_Volue_cubic_ang 323.18

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 9.35

PM7_Global_Hardness_ev 4.675

PM7_Global_Softness_ev 0.21390374331550802

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -1.16875

PM7_Electrophilicity_ev 2.9444929411764704

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-4-hydroxy-2-isobutoxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1O)NC(=O)C)OCC(C)C)C(=O)O

Canonical_SMILES CC(CO[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)C

InChI 1/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/f/h13,16H

InChI_3D 1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1

AuxInfo 1/1/N:9,10,8,1,11,12,4,5,2,6,3,7,13,15,18,14,17,19,16/E:(1,2)(16,17)/F:9,10,8,1,11,12,4,5,2,6,3,7,13,15,18,17,14,19,16/E:(1,2)/rA:38cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;;;s9s10s11;s4s6;d3;d4;s2s7;s3;s5;s7s11;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.843,3.972,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;2.7195,5.0832,0;2.4232,5.7252,0;1.7812,5.4289,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;2.0239,1.1399,0;-3.0333,1.7463,0;.9521,-1.8113,0;

Duplicates DB07960

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07960.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07960.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07960.sdf

Formula	C₁₂H₁₉NO₆
MW	273.29
InChIKey	QDVFOADQCFRSSP-JHVZOGCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.2403
PSA	105.09
MR	65.3153
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.96637
PM7_Total_Energy_ev	-3688.59149
PM7_Electronic_Energy_ev	-24732.16905
PM7_Dipole_Debye	7.50731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	298.54
PM7_COSMO_Volue_cubic_ang	323.18
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	9.35
PM7_Global_Hardness_ev	4.675
PM7_Global_Softness_ev	0.21390374331550802
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-1.16875
PM7_Electrophilicity_ev	2.9444929411764704
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-hydroxy-2-isobutoxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1O)NC(=O)C)OCC(C)C)C(=O)O
Canonical_SMILES	CC(CO[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)C
InChI	1/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/f/h13,16H
InChI_3D	1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
AuxInfo	1/1/N:9,10,8,1,11,12,4,5,2,6,3,7,13,15,18,14,17,19,16/E:(1,2)(16,17)/F:9,10,8,1,11,12,4,5,2,6,3,7,13,15,18,17,14,19,16/E:(1,2)/rA:38cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;;;s9s10s11;s4s6;d3;d4;s2s7;s3;s5;s7s11;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.843,3.972,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;2.7195,5.0832,0;2.4232,5.7252,0;1.7812,5.4289,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;2.0239,1.1399,0;-3.0333,1.7463,0;.9521,-1.8113,0;
Duplicates	DB07960
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07960.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07960.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07960.sdf