CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00265 (219)

Formula C₁₃H₁₇NO

MW 203.28

InChIKey DNTGGZPQPQTDQF-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.924

PSA 20.31

MR 64.569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.577

PM7_Total_Energy_ev -2307.78597

PM7_Electronic_Energy_ev -15152.44927

PM7_Dipole_Debye 3.00891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 249.25

PM7_COSMO_Volue_cubic_ang 276.82

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 2.2664079782411606

OPENEYE_Name (~{E})-~{N}-ethyl-~{N}-(o-tolyl)but-2-enamide

SMILES c1ccc(c(c1)C)N(C(=O)C=CC)CC

Canonical_SMILES C/C=C/C(=O)N(c1ccccc1C)CC

InChI 1/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3

InChI_3D 1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+

AuxInfo 1/0/N:11,12,10,8,13,1,2,7,3,4,5,6,9,14,15/rA:32nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s5;s8;;s12;s6s9s13;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;2.3856,2.3732,0;-1.7321,6.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,4.7604,0;-2.1651,4.7604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-1.7321,6.5104,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates DB00265

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00265.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00265.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00265.sdf

Formula	C₁₃H₁₇NO
MW	203.28
InChIKey	DNTGGZPQPQTDQF-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.924
PSA	20.31
MR	64.569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.577
PM7_Total_Energy_ev	-2307.78597
PM7_Electronic_Energy_ev	-15152.44927
PM7_Dipole_Debye	3.00891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	249.25
PM7_COSMO_Volue_cubic_ang	276.82
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	2.2664079782411606
OPENEYE_Name	(~{E})-~{N}-ethyl-~{N}-(o-tolyl)but-2-enamide
SMILES	c1ccc(c(c1)C)N(C(=O)C=CC)CC
Canonical_SMILES	C/C=C/C(=O)N(c1ccccc1C)CC
InChI	1/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
InChI_3D	1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
AuxInfo	1/0/N:11,12,10,8,13,1,2,7,3,4,5,6,9,14,15/rA:32nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s5;s8;;s12;s6s9s13;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;2.3856,2.3732,0;-1.7321,6.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,4.7604,0;-2.1651,4.7604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-1.7321,6.5104,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	DB00265
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00265.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00265.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00265.sdf