CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17417_p7 (6363)

Formula C₁₃H₁₉N₂O₃

MW 251.3

InChIKey KTZNZCYTXQYEHT-VQEKVYRONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.6402

PSA 97.2

MR 71.5808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.41976

PM7_Total_Energy_ev -3105.31413

PM7_Electronic_Energy_ev -19904.90622

PM7_Dipole_Debye 17.64436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.008

PM7_LUMO_Energy_ev -3.343

PM7_COSMO_Area_square_ang 292.95

PM7_COSMO_Volue_cubic_ang 311.01

PM7_Electron_Affinity_ev 3.343

PM7_Ionization_Energy_ev 11.008

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -7.1755

PM7_Electronigativity_ev 7.1755

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 6.717260306588389

OPENEYE_Name 4-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butylammonium

SMILES c1cc(c(cc1C=CC(=O)NCCCC[NH3+])O)O

Canonical_SMILES [NH3+]CCCCNC(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/fC13H19N2O3/h14-15H/q+1

InChI_3D 1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+

AuxInfo 1/1/N:10,11,1,7,2,8,12,13,3,4,5,6,9,14,15,17,18,16/F:m/rA:37nCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s9s13;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0593,-2.51,0;5.194,-2.0088,0;6.9246,-3.0113,0;4.3287,-1.5075,0;7.7899,-3.5125,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.8087,-2.9427,0;6.3099,-2.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.674,-3.4439,0;7.1752,-2.5786,0;4.5793,-1.0749,0;4.0781,-1.9402,0;7.5393,-3.9452,0;8.0405,-3.0799,0;3.03,-1.2556,0;-2.1673,1.7489,0;-.433,3.2604,0;8.2225,-3.7632,0;

Duplicates ChEBI17417_p7;ChEBI58138;ChEBI182693_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p7.sdf

Formula	C₁₃H₁₉N₂O₃
MW	251.3
InChIKey	KTZNZCYTXQYEHT-VQEKVYRONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.6402
PSA	97.2
MR	71.5808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.41976
PM7_Total_Energy_ev	-3105.31413
PM7_Electronic_Energy_ev	-19904.90622
PM7_Dipole_Debye	17.64436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.008
PM7_LUMO_Energy_ev	-3.343
PM7_COSMO_Area_square_ang	292.95
PM7_COSMO_Volue_cubic_ang	311.01
PM7_Electron_Affinity_ev	3.343
PM7_Ionization_Energy_ev	11.008
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-7.1755
PM7_Electronigativity_ev	7.1755
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	6.717260306588389
OPENEYE_Name	4-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butylammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCC[NH3+])O)O
Canonical_SMILES	[NH3+]CCCCNC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/fC13H19N2O3/h14-15H/q+1
InChI_3D	1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+
AuxInfo	1/1/N:10,11,1,7,2,8,12,13,3,4,5,6,9,14,15,17,18,16/F:m/rA:37nCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s9s13;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0593,-2.51,0;5.194,-2.0088,0;6.9246,-3.0113,0;4.3287,-1.5075,0;7.7899,-3.5125,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.8087,-2.9427,0;6.3099,-2.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.674,-3.4439,0;7.1752,-2.5786,0;4.5793,-1.0749,0;4.0781,-1.9402,0;7.5393,-3.9452,0;8.0405,-3.0799,0;3.03,-1.2556,0;-2.1673,1.7489,0;-.433,3.2604,0;8.2225,-3.7632,0;
Duplicates	ChEBI17417_p7;ChEBI58138;ChEBI182693_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p7.sdf