CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184762_p0 (99457)

Formula C₁₂H₁₆N₂O₂

MW 220.27

InChIKey MVBCCIZQSRNCTD-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.9616

PSA 75.35

MR 63.4931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.59707

PM7_Total_Energy_ev -2652.79647

PM7_Electronic_Energy_ev -15638.25385

PM7_Dipole_Debye 2.49572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 272.07

PM7_COSMO_Volue_cubic_ang 282.45

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.808344400740398

OPENEYE_Name (~{E})-~{N}-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NCCCN)O

Canonical_SMILES NCCCNC(=O)/C=C/c1ccc(cc1)O

InChI 1/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/f/h14H

InChI_3D 1S/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/b7-4+

AuxInfo 1/1/N:10,1,2,7,3,4,8,11,12,5,6,9,13,14,16,15/E:(2,3)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s9s12;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-1.732,-5,0;-1.732,-6,0;-1.732,-4,0;-1.732,-7,0;-1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.232,-5,0;-2.232,-5,0;-2.232,-6,0;-1.232,-6,0;-1.232,-4,0;-2.232,-4,0;-2.1651,-7.25,0;-1.299,-7.25,0;-2.1651,-2.75,0;-.433,3.2604,0;

Duplicates ChEBI184762_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p0.sdf

Formula	C₁₂H₁₆N₂O₂
MW	220.27
InChIKey	MVBCCIZQSRNCTD-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.9616
PSA	75.35
MR	63.4931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.59707
PM7_Total_Energy_ev	-2652.79647
PM7_Electronic_Energy_ev	-15638.25385
PM7_Dipole_Debye	2.49572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	272.07
PM7_COSMO_Volue_cubic_ang	282.45
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.808344400740398
OPENEYE_Name	(~{E})-~{N}-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCCCN)O
Canonical_SMILES	NCCCNC(=O)/C=C/c1ccc(cc1)O
InChI	1/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/f/h14H
InChI_3D	1S/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/b7-4+
AuxInfo	1/1/N:10,1,2,7,3,4,8,11,12,5,6,9,13,14,16,15/E:(2,3)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s9s12;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-1.732,-5,0;-1.732,-6,0;-1.732,-4,0;-1.732,-7,0;-1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.232,-5,0;-2.232,-5,0;-2.232,-6,0;-1.232,-6,0;-1.232,-4,0;-2.232,-4,0;-2.1651,-7.25,0;-1.299,-7.25,0;-2.1651,-2.75,0;-.433,3.2604,0;
Duplicates	ChEBI184762_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p0.sdf