CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01034 (1208)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey GVEZIHKRYBHEFX-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.8111

PSA 72.69

MR 60.9284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.16336

PM7_Total_Energy_ev -2774.05668

PM7_Electronic_Energy_ev -17265.8635

PM7_Dipole_Debye 4.11531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 264.1

PM7_COSMO_Volue_cubic_ang 293.17

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 9.823

PM7_Global_Hardness_ev 4.9115

PM7_Global_Softness_ev 0.20360378703043877

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.227875

PM7_Electrophilicity_ev 2.6142274508805863

OPENEYE_Name (2~{R},3~{S})-3-[(4~{E},7~{E})-nona-4,7-dienoyl]oxirane-2-carboxamide

SMILES C(=CCC=CCCC(=O)C1C(O1)C(=O)N)C

Canonical_SMILES C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N

InChI 1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/f/h13H2

InChI_3D 1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

AuxInfo 1/1/N:9,1,2,10,3,4,11,12,5,7,8,6,13,14,15,16/F:m/rA:33cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s5;s6s7;s1;s2s3;s4;s5s11;s6;d5;d6;s7s8;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-1.806,-5.2667,0;-1.6327,-4.2818,0;-3.1653,-2.9968,0;-2.992,-2.012,0;-.1733,-.9849,0;1.9399,.3413,0;;1,0,0;-1.0398,-5.9092,0;-2.399,-3.6393,0;-2.0524,-1.6696,0;-1.1129,-1.3272,0;2.1143,1.326,0;.593,-1.6274,0;2.7055,-.302,0;.5,.8682,0;-2.2758,-5.4379,0;-1.163,-4.1107,0;-3.6351,-3.168,0;-3.3751,-1.6907,0;-.47,.1707,0;1.0866,-.4924,0;-.7185,-5.5261,0;-1.361,-6.2924,0;-.6566,-6.2305,0;-2.7203,-4.0225,0;-2.0778,-3.2562,0;-1.8812,-2.1394,0;-2.2236,-1.1998,0;-1.284,-.8574,0;-.9417,-1.797,0;1.7315,1.6477,0;2.5843,1.4967,0;

Duplicates DB01034

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01034.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01034.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01034.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	GVEZIHKRYBHEFX-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.8111
PSA	72.69
MR	60.9284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.16336
PM7_Total_Energy_ev	-2774.05668
PM7_Electronic_Energy_ev	-17265.8635
PM7_Dipole_Debye	4.11531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	264.1
PM7_COSMO_Volue_cubic_ang	293.17
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	9.823
PM7_Global_Hardness_ev	4.9115
PM7_Global_Softness_ev	0.20360378703043877
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.227875
PM7_Electrophilicity_ev	2.6142274508805863
OPENEYE_Name	(2~{R},3~{S})-3-[(4~{E},7~{E})-nona-4,7-dienoyl]oxirane-2-carboxamide
SMILES	C(=CCC=CCCC(=O)C1C(O1)C(=O)N)C
Canonical_SMILES	C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N
InChI	1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/f/h13H2
InChI_3D	1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
AuxInfo	1/1/N:9,1,2,10,3,4,11,12,5,7,8,6,13,14,15,16/F:m/rA:33cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s5;s6s7;s1;s2s3;s4;s5s11;s6;d5;d6;s7s8;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-1.806,-5.2667,0;-1.6327,-4.2818,0;-3.1653,-2.9968,0;-2.992,-2.012,0;-.1733,-.9849,0;1.9399,.3413,0;;1,0,0;-1.0398,-5.9092,0;-2.399,-3.6393,0;-2.0524,-1.6696,0;-1.1129,-1.3272,0;2.1143,1.326,0;.593,-1.6274,0;2.7055,-.302,0;.5,.8682,0;-2.2758,-5.4379,0;-1.163,-4.1107,0;-3.6351,-3.168,0;-3.3751,-1.6907,0;-.47,.1707,0;1.0866,-.4924,0;-.7185,-5.5261,0;-1.361,-6.2924,0;-.6566,-6.2305,0;-2.7203,-4.0225,0;-2.0778,-3.2562,0;-1.8812,-2.1394,0;-2.2236,-1.1998,0;-1.284,-.8574,0;-.9417,-1.797,0;1.7315,1.6477,0;2.5843,1.4967,0;
Duplicates	DB01034
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01034.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01034.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01034.sdf