CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193526_s0_p0_t1 (106857)

Formula C₁₄H₂₁N₂O₄

MW 281.33

InChIKey OOBIPIXEFDBKDI-SQJSYKTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP -0.086

PSA 106.43

MR 77.2116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.20968

PM7_Total_Energy_ev -3550.15766

PM7_Electronic_Energy_ev -24086.60091

PM7_Dipole_Debye 13.85219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.884

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 317.26

PM7_COSMO_Volue_cubic_ang 345.75

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 10.884

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -7.162

PM7_Electronigativity_ev 7.162

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 6.890682966147232

OPENEYE_Name [(2~{S})-2-hydroxy-4-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butyl]ammonium

SMILES c1cc(c(cc1C=CC(=O)NCCC(C[NH3+])O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCC[C@@H](C[NH3+])O)ccc1O

InChI 1/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/p+1/fC14H21N2O4/h15-16H/q+1

InChI_3D 1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/p+1/b5-3+/t11-/m0/s1

AuxInfo 1/1/N:10,1,7,2,8,11,12,3,13,4,14,5,6,9,16,15,19,18,17,20/F:m/rA:41cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;;s11s13;s9s12;s13;d9;s5;s14;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s18;s19;/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;.866,3.5104,0;5.194,-2.0088,0;4.3287,-1.5075,0;6.9246,-3.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;7.7899,-3.5125,0;4.3316,.4925,0;-1.735,2.0001,0;5.558,-3.3753,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.674,-3.4439,0;7.1752,-2.5786,0;6.3099,-2.0774,0;3.03,-1.2556,0;7.5393,-3.9452,0;8.0405,-3.0799,0;8.2225,-3.7632,0;-2.1673,1.7489,0;5.058,-3.3746,0;

Duplicates ChEBI193526_s0_p0_t1;ChEBI193526_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t1.sdf

Formula	C₁₄H₂₁N₂O₄
MW	281.33
InChIKey	OOBIPIXEFDBKDI-SQJSYKTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	-0.086
PSA	106.43
MR	77.2116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.20968
PM7_Total_Energy_ev	-3550.15766
PM7_Electronic_Energy_ev	-24086.60091
PM7_Dipole_Debye	13.85219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.884
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	317.26
PM7_COSMO_Volue_cubic_ang	345.75
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	10.884
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-7.162
PM7_Electronigativity_ev	7.162
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	6.890682966147232
OPENEYE_Name	[(2~{S})-2-hydroxy-4-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCC(C[NH3+])O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCC[C@@H](C[NH3+])O)ccc1O
InChI	1/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/p+1/fC14H21N2O4/h15-16H/q+1
InChI_3D	1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/p+1/b5-3+/t11-/m0/s1
AuxInfo	1/1/N:10,1,7,2,8,11,12,3,13,4,14,5,6,9,16,15,19,18,17,20/F:m/rA:41cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;;s11s13;s9s12;s13;d9;s5;s14;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s18;s19;/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;.866,3.5104,0;5.194,-2.0088,0;4.3287,-1.5075,0;6.9246,-3.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;7.7899,-3.5125,0;4.3316,.4925,0;-1.735,2.0001,0;5.558,-3.3753,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.674,-3.4439,0;7.1752,-2.5786,0;6.3099,-2.0774,0;3.03,-1.2556,0;7.5393,-3.9452,0;8.0405,-3.0799,0;8.2225,-3.7632,0;-2.1673,1.7489,0;5.058,-3.3746,0;
Duplicates	ChEBI193526_s0_p0_t1;ChEBI193526_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t1.sdf