CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193858_s0_p7 (107184)

Formula C₁₄H₂₁N₂O₄

MW 281.33

InChIKey XBMDWAWPXHQANH-SQJSYKTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.3699

PSA 98.73

MR 74.7028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.0606

PM7_Total_Energy_ev -3549.03418

PM7_Electronic_Energy_ev -24541.05715

PM7_Dipole_Debye 18.71028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev -3.006

PM7_COSMO_Area_square_ang 312.75

PM7_COSMO_Volue_cubic_ang 343.05

PM7_Electron_Affinity_ev 3.006

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -6.9

PM7_Electronigativity_ev 6.9

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 6.113251155624037

OPENEYE_Name 4-[[(2~{S},3~{R})-3-(4-hydroxy-3-methoxy-phenyl)oxirane-2-carbonyl]amino]butylammonium

SMILES c1cc(c(cc1C2C(O2)C(=O)NCCCC[NH3+])OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1O[C@@H]1C(=O)NCCCC[NH3+]

InChI 1/C14H20N2O4/c1-19-11-8-9(4-5-10(11)17)12-13(20-12)14(18)16-7-3-2-6-15/h4-5,8,12-13,17H,2-3,6-7,15H2,1H3,(H,16,18)/p+1/fC14H21N2O4/h15-16H/q+1

InChI_3D 1S/C14H20N2O4/c1-19-11-8-9(4-5-10(11)17)12-13(20-12)14(18)16-7-3-2-6-15/h4-5,8,12-13,17H,2-3,6-7,15H2,1H3,(H,16,18)/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,13,14,3,4,5,6,8,9,7,15,16,19,17,20,18/F:m/rA:41cCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;;s11;s11;s12;s13;s7s14;d7;s8s9;s5;s6s10;s1;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s15;/rC:-1.1157,1.3258,0;-2.0542,1.6712,0;-1.7104,-.3042,0;-.9399,.3413,0;-2.8247,1.0257,0;-2.6567,.0347,0;1.9399,.3413,0;;1,0,0;-3.2503,-1.5925,0;5.5253,.722,0;4.5854,.3807,0;6.4653,1.0634,0;3.6455,.0393,0;7.4052,1.4047,0;2.7055,-.302,0;2.1143,1.326,0;.5,.8682,0;-3.7631,1.3711,0;-3.4232,-.6076,0;-.7325,1.6469,0;-2.14,2.1638,0;-1.6225,-.7964,0;-.0866,-.4924,0;1.0866,-.4924,0;-2.7578,-1.506,0;-3.7428,-1.679,0;-3.1638,-2.085,0;5.3547,1.192,0;5.696,.252,0;4.4147,.8506,0;4.7561,-.0893,0;6.2946,1.5333,0;6.6359,.5934,0;3.4748,.5093,0;3.8161,-.4306,0;7.2345,1.8747,0;7.5759,.9347,0;2.6183,-.7943,0;-3.8481,1.8639,0;7.8752,1.5754,0;

Duplicates ChEBI193858_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p7.sdf

Formula	C₁₄H₂₁N₂O₄
MW	281.33
InChIKey	XBMDWAWPXHQANH-SQJSYKTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.3699
PSA	98.73
MR	74.7028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.0606
PM7_Total_Energy_ev	-3549.03418
PM7_Electronic_Energy_ev	-24541.05715
PM7_Dipole_Debye	18.71028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	-3.006
PM7_COSMO_Area_square_ang	312.75
PM7_COSMO_Volue_cubic_ang	343.05
PM7_Electron_Affinity_ev	3.006
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-6.9
PM7_Electronigativity_ev	6.9
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	6.113251155624037
OPENEYE_Name	4-[[(2~{S},3~{R})-3-(4-hydroxy-3-methoxy-phenyl)oxirane-2-carbonyl]amino]butylammonium
SMILES	c1cc(c(cc1C2C(O2)C(=O)NCCCC[NH3+])OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1O[C@@H]1C(=O)NCCCC[NH3+]
InChI	1/C14H20N2O4/c1-19-11-8-9(4-5-10(11)17)12-13(20-12)14(18)16-7-3-2-6-15/h4-5,8,12-13,17H,2-3,6-7,15H2,1H3,(H,16,18)/p+1/fC14H21N2O4/h15-16H/q+1
InChI_3D	1S/C14H20N2O4/c1-19-11-8-9(4-5-10(11)17)12-13(20-12)14(18)16-7-3-2-6-15/h4-5,8,12-13,17H,2-3,6-7,15H2,1H3,(H,16,18)/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,13,14,3,4,5,6,8,9,7,15,16,19,17,20,18/F:m/rA:41cCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;;s11;s11;s12;s13;s7s14;d7;s8s9;s5;s6s10;s1;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s15;/rC:-1.1157,1.3258,0;-2.0542,1.6712,0;-1.7104,-.3042,0;-.9399,.3413,0;-2.8247,1.0257,0;-2.6567,.0347,0;1.9399,.3413,0;;1,0,0;-3.2503,-1.5925,0;5.5253,.722,0;4.5854,.3807,0;6.4653,1.0634,0;3.6455,.0393,0;7.4052,1.4047,0;2.7055,-.302,0;2.1143,1.326,0;.5,.8682,0;-3.7631,1.3711,0;-3.4232,-.6076,0;-.7325,1.6469,0;-2.14,2.1638,0;-1.6225,-.7964,0;-.0866,-.4924,0;1.0866,-.4924,0;-2.7578,-1.506,0;-3.7428,-1.679,0;-3.1638,-2.085,0;5.3547,1.192,0;5.696,.252,0;4.4147,.8506,0;4.7561,-.0893,0;6.2946,1.5333,0;6.6359,.5934,0;3.4748,.5093,0;3.8161,-.4306,0;7.2345,1.8747,0;7.5759,.9347,0;2.6183,-.7943,0;-3.8481,1.8639,0;7.8752,1.5754,0;
Duplicates	ChEBI193858_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p7.sdf