CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186625_p0 (101136)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey DDSIZVYRTNDIJL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 2.2797

PSA 84.58

MR 74.4741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.27181

PM7_Total_Energy_ev -3275.31658

PM7_Electronic_Energy_ev -24100.95988

PM7_Dipole_Debye 3.15564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 281.77

PM7_COSMO_Volue_cubic_ang 344.3

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.2242220183486237

OPENEYE_Name ~{N}-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)propanamide

SMILES c1cc(c(cc1CCC(=O)NCCCCN)OC)O

Canonical_SMILES NCCCCNC(=O)CCc1ccc(c(c1)OC)O

InChI 1/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)

AuxInfo 1/1/N:8,11,12,1,9,2,10,13,14,3,4,5,6,7,15,16,18,17,19/F:m/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;;s11;s11;s12;s13;s7s14;d7;s5;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;6.926,-2.0113,0;6.0607,-1.51,0;7.7913,-2.5125,0;5.1954,-1.0088,0;8.6566,-3.0138,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;7.1767,-1.5786,0;6.6754,-2.4439,0;5.8101,-1.9427,0;6.3114,-1.0774,0;8.042,-2.0799,0;7.5407,-2.9452,0;4.9448,-1.4414,0;5.4461,-.5761,0;9.09,-2.7644,0;8.6559,-3.5138,0;4.3309,-.0075,0;-2.1673,1.7489,0;

Duplicates ChEBI186625_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	DDSIZVYRTNDIJL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	2.2797
PSA	84.58
MR	74.4741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.27181
PM7_Total_Energy_ev	-3275.31658
PM7_Electronic_Energy_ev	-24100.95988
PM7_Dipole_Debye	3.15564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	281.77
PM7_COSMO_Volue_cubic_ang	344.3
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.2242220183486237
OPENEYE_Name	~{N}-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCCCN)OC)O
Canonical_SMILES	NCCCCNC(=O)CCc1ccc(c(c1)OC)O
InChI	1/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)
AuxInfo	1/1/N:8,11,12,1,9,2,10,13,14,3,4,5,6,7,15,16,18,17,19/F:m/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;;s11;s11;s12;s13;s7s14;d7;s5;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;6.926,-2.0113,0;6.0607,-1.51,0;7.7913,-2.5125,0;5.1954,-1.0088,0;8.6566,-3.0138,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;7.1767,-1.5786,0;6.6754,-2.4439,0;5.8101,-1.9427,0;6.3114,-1.0774,0;8.042,-2.0799,0;7.5407,-2.9452,0;4.9448,-1.4414,0;5.4461,-.5761,0;9.09,-2.7644,0;8.6559,-3.5138,0;4.3309,-.0075,0;-2.1673,1.7489,0;
Duplicates	ChEBI186625_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p0.sdf