CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193858_s0_p0 (107183)

Formula C₁₄H₂₀N₂O₄

MW 280.32

InChIKey XBMDWAWPXHQANH-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.787

PSA 97.11

MR 73.4451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.59959

PM7_Total_Energy_ev -3541.53806

PM7_Electronic_Energy_ev -23801.96435

PM7_Dipole_Debye 2.56301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 324.07

PM7_COSMO_Volue_cubic_ang 345.99

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.490928008637796

OPENEYE_Name (2~{S},3~{R})-~{N}-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)oxirane-2-carboxamide

SMILES c1cc(c(cc1C2C(O2)C(=O)NCCCCN)OC)O

Canonical_SMILES NCCCCNC(=O)[C@H]1O[C@@H]1c1ccc(c(c1)OC)O

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)/f/h16H

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)/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:40cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;/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;4.9341,2.35,0;3.9942,2.0087,0;5.8741,2.6914,0;3.0542,1.6674,0;6.814,3.0327,0;2.1143,1.326,0;2.7055,-.302,0;.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;4.7635,2.82,0;5.1048,1.8801,0;4.1649,1.5387,0;3.8235,2.4787,0;5.7034,3.1614,0;6.0447,2.2214,0;3.2249,1.1974,0;2.8836,2.1373,0;6.9012,3.5251,0;7.1968,2.7111,0;1.7315,1.6477,0;-3.8481,1.8639,0;

Duplicates ChEBI193858_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p0.sdf

Formula	C₁₄H₂₀N₂O₄
MW	280.32
InChIKey	XBMDWAWPXHQANH-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.787
PSA	97.11
MR	73.4451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.59959
PM7_Total_Energy_ev	-3541.53806
PM7_Electronic_Energy_ev	-23801.96435
PM7_Dipole_Debye	2.56301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	324.07
PM7_COSMO_Volue_cubic_ang	345.99
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.490928008637796
OPENEYE_Name	(2~{S},3~{R})-~{N}-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)oxirane-2-carboxamide
SMILES	c1cc(c(cc1C2C(O2)C(=O)NCCCCN)OC)O
Canonical_SMILES	NCCCCNC(=O)[C@H]1O[C@@H]1c1ccc(c(c1)OC)O
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)/f/h16H
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)/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:40cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;/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;4.9341,2.35,0;3.9942,2.0087,0;5.8741,2.6914,0;3.0542,1.6674,0;6.814,3.0327,0;2.1143,1.326,0;2.7055,-.302,0;.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;4.7635,2.82,0;5.1048,1.8801,0;4.1649,1.5387,0;3.8235,2.4787,0;5.7034,3.1614,0;6.0447,2.2214,0;3.2249,1.1974,0;2.8836,2.1373,0;6.9012,3.5251,0;7.1968,2.7111,0;1.7315,1.6477,0;-3.8481,1.8639,0;
Duplicates	ChEBI193858_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193858_s0_p0.sdf