CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44604_t0 (13401)

Formula C₁₄H₁₈N₂O₆

MW 310.31

InChIKey XAYGJFACOIKJCT-HKZSAXFUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 2.4096

PSA 136.29

MR 79.095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.39996

PM7_Total_Energy_ev -4105.15935

PM7_Electronic_Energy_ev -28422.39361

PM7_Dipole_Debye 5.98029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 318.99

PM7_COSMO_Volue_cubic_ang 367.53

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -5.729

PM7_Electronigativity_ev 5.729

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 3.9420419168868603

OPENEYE_Name 6-[[2-(4-hydroxy-3-nitro-phenyl)acetyl]amino]hexanoic acid

SMILES c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O

Canonical_SMILES O=C(Cc1ccc(c(c1)[N](=O)O)O)NCCCCCC(=O)O

InChI 1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/f/h15,19H

InChI_3D 1S/C14H19N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:12,11,13,10,1,2,14,3,9,4,5,6,7,8,15,16,21,18,19,22,17,20/E:(19,20)(21,22)/F:12,11,13,10,1,2,14,3,9,4,5,6,7,8,15,16,21,18,22,19,17,20/E:(21,22)/CRV:16.5/rA:40nCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4s7;s8;s10;s11;s12;s13;s7s14;s5;s16;d7;d8;d16;s6;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;.866,-8.5,0;0,-1,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-2.5,0;0,-9,0;2.5995,1.4976,0;0,3.0104,0;1.7321,-9,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.366,-7.5,0;1.366,-7.5,0;.366,-6.5,0;1.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.299,-2.25,0;-.433,3.2604,0;1.7321,-9.5,0;

Duplicates ChEBI44604_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44604_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44604_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44604_t0.sdf

Formula	C₁₄H₁₈N₂O₆
MW	310.31
InChIKey	XAYGJFACOIKJCT-HKZSAXFUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	2.4096
PSA	136.29
MR	79.095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.39996
PM7_Total_Energy_ev	-4105.15935
PM7_Electronic_Energy_ev	-28422.39361
PM7_Dipole_Debye	5.98029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	318.99
PM7_COSMO_Volue_cubic_ang	367.53
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-5.729
PM7_Electronigativity_ev	5.729
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	3.9420419168868603
OPENEYE_Name	6-[[2-(4-hydroxy-3-nitro-phenyl)acetyl]amino]hexanoic acid
SMILES	c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
Canonical_SMILES	O=C(Cc1ccc(c(c1)[N](=O)O)O)NCCCCCC(=O)O
InChI	1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/f/h15,19H
InChI_3D	1S/C14H19N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:12,11,13,10,1,2,14,3,9,4,5,6,7,8,15,16,21,18,19,22,17,20/E:(19,20)(21,22)/F:12,11,13,10,1,2,14,3,9,4,5,6,7,8,15,16,21,18,22,19,17,20/E:(21,22)/CRV:16.5/rA:40nCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4s7;s8;s10;s11;s12;s13;s7s14;s5;s16;d7;d8;d16;s6;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;.866,-8.5,0;0,-1,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-2.5,0;0,-9,0;2.5995,1.4976,0;0,3.0104,0;1.7321,-9,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.366,-7.5,0;1.366,-7.5,0;.366,-6.5,0;1.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.299,-2.25,0;-.433,3.2604,0;1.7321,-9.5,0;
Duplicates	ChEBI44604_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44604_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44604_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44604_t0.sdf