CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13297 (11028)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey OSCTXCOERRNGLW-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.1992

PSA 49.33

MR 55.1175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.00284

PM7_Total_Energy_ev -2303.01646

PM7_Electronic_Energy_ev -12594.83318

PM7_Dipole_Debye 1.95551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 240.61

PM7_COSMO_Volue_cubic_ang 242.17

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.852185267107179

OPENEYE_Name (~{E})-~{N}-(2-hydroxyethyl)-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)NCCO

Canonical_SMILES OCCNC(=O)/C=C/c1ccccc1

InChI 1/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/f/h12H

InChI_3D 1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,7,8,10,11,6,9,12,14,13/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s9s10;d9;s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,5.0104,0;0,5.0104,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.1651,4.7604,0;-2.1651,8.2604,0;

Duplicates DB13297

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13297.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13297.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13297.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	OSCTXCOERRNGLW-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.1992
PSA	49.33
MR	55.1175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.00284
PM7_Total_Energy_ev	-2303.01646
PM7_Electronic_Energy_ev	-12594.83318
PM7_Dipole_Debye	1.95551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	240.61
PM7_COSMO_Volue_cubic_ang	242.17
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.852185267107179
OPENEYE_Name	(~{E})-~{N}-(2-hydroxyethyl)-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NCCO
Canonical_SMILES	OCCNC(=O)/C=C/c1ccccc1
InChI	1/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/f/h12H
InChI_3D	1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,7,8,10,11,6,9,12,14,13/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s9s10;d9;s11;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,5.0104,0;0,5.0104,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.1651,4.7604,0;-2.1651,8.2604,0;
Duplicates	DB13297
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13297.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13297.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13297.sdf