CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193402_p0 (106744)

Formula C₁₂H₁₈N₂O₃

MW 238.29

InChIKey BGQRRHSWGPCQOY-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 1.5866

PSA 95.58

MR 65.1981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.01817

PM7_Total_Energy_ev -2975.69227

PM7_Electronic_Energy_ev -18257.72232

PM7_Dipole_Debye 3.28302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 285.41

PM7_COSMO_Volue_cubic_ang 300.59

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.3658878375259635

OPENEYE_Name ~{N}-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide

SMILES c1cc(c(cc1CCC(=O)NCCCN)O)O

Canonical_SMILES NCCCNC(=O)CCc1ccc(c(c1)O)O

InChI 1/C12H18N2O3/c13-6-1-7-14-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,8,15-16H,1,3,5-7,13H2,(H,14,17)/f/h14H

InChI_3D 1S/C12H18N2O3/c13-6-1-7-14-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,8,15-16H,1,3,5-7,13H2,(H,14,17)

AuxInfo 1/1/N:10,1,8,2,9,11,12,3,4,5,6,7,13,14,16,17,15/F:m/rA:35nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;s10;s10;s11;s7s12;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;6.0607,-1.51,0;6.926,-2.0113,0;5.1954,-1.0088,0;7.7913,-2.5125,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8101,-1.9427,0;6.3114,-1.0774,0;7.1767,-1.5786,0;6.6754,-2.4439,0;4.9448,-1.4414,0;5.4461,-.5761,0;8.2247,-2.2632,0;7.7906,-3.0125,0;4.3309,-.0075,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI193402_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193402_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193402_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193402_p0.sdf

Formula	C₁₂H₁₈N₂O₃
MW	238.29
InChIKey	BGQRRHSWGPCQOY-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	1.5866
PSA	95.58
MR	65.1981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.01817
PM7_Total_Energy_ev	-2975.69227
PM7_Electronic_Energy_ev	-18257.72232
PM7_Dipole_Debye	3.28302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	285.41
PM7_COSMO_Volue_cubic_ang	300.59
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.3658878375259635
OPENEYE_Name	~{N}-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCCN)O)O
Canonical_SMILES	NCCCNC(=O)CCc1ccc(c(c1)O)O
InChI	1/C12H18N2O3/c13-6-1-7-14-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,8,15-16H,1,3,5-7,13H2,(H,14,17)/f/h14H
InChI_3D	1S/C12H18N2O3/c13-6-1-7-14-12(17)5-3-9-2-4-10(15)11(16)8-9/h2,4,8,15-16H,1,3,5-7,13H2,(H,14,17)
AuxInfo	1/1/N:10,1,8,2,9,11,12,3,4,5,6,7,13,14,16,17,15/F:m/rA:35nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;s10;s10;s11;s7s12;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;6.0607,-1.51,0;6.926,-2.0113,0;5.1954,-1.0088,0;7.7913,-2.5125,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8101,-1.9427,0;6.3114,-1.0774,0;7.1767,-1.5786,0;6.6754,-2.4439,0;4.9448,-1.4414,0;5.4461,-.5761,0;8.2247,-2.2632,0;7.7906,-3.0125,0;4.3309,-.0075,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI193402_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193402_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193402_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193402_p0.sdf