CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13183_m3_p7_t0 (10925)

Formula C₁₆H₂₁N₂O₅

MW 321.35

InChIKey WNIDXAKKFOKNEF-XTBKHWSNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP 0.4535

PSA 111.63

MR 88.5011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.10478

PM7_Total_Energy_ev -4099.89653

PM7_Electronic_Energy_ev -31116.4626

PM7_Dipole_Debye 13.76439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.563

PM7_LUMO_Energy_ev 2.285

PM7_COSMO_Area_square_ang 327.04

PM7_COSMO_Volue_cubic_ang 395.13

PM7_Electron_Affinity_ev -2.285

PM7_Ionization_Energy_ev 6.563

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -2.139

PM7_Electronigativity_ev 2.139

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 0.5171022830018083

OPENEYE_Name 2-[carboxylatomethyl-[(2~{Z})-2-(2,6-diethylphenyl)imino-2-hydroxy-ethyl]ammonio]acetate

SMILES c1cc(c(c(c1)CC)N=C(C[NH+](CC(=O)[O-])CC(=O)[O-])O)CC

Canonical_SMILES CCc1cccc(c1/N=C(/C[NH+](CC(=O)O)CC(=O)O)O)CC

InChI 1/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/fC16H21N2O5/h18-19H/q-1

InChI_3D 1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p+1

AuxInfo 1/1/N:10,11,12,13,1,2,3,14,15,16,4,5,7,8,9,6,17,18,19,20,22,21,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(20,21,22,23)/gE:(2,3)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OO-O-OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s10;s5s11;s7;s8;s9;s6w7;s14s15s16;s7;s8;s9;d8;d9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.134,6.2604,0;2.866,6.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-.134,6.2604,0;1.866,6.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;-1.634,5.3944,0;3.366,7.1264,0;-1.634,7.1264,0;3.366,5.3944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.366,5.2604,0;1.366,5.2604,0;-.134,6.7604,0;-.134,5.7604,0;1.866,5.7604,0;1.866,6.7604,0;.866,6.7604,0;2.1651,4.0104,0;

Duplicates DB13183_m3_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m3_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m3_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m3_p7_t0.sdf

Formula	C₁₆H₂₁N₂O₅
MW	321.35
InChIKey	WNIDXAKKFOKNEF-XTBKHWSNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	0.4535
PSA	111.63
MR	88.5011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.10478
PM7_Total_Energy_ev	-4099.89653
PM7_Electronic_Energy_ev	-31116.4626
PM7_Dipole_Debye	13.76439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.563
PM7_LUMO_Energy_ev	2.285
PM7_COSMO_Area_square_ang	327.04
PM7_COSMO_Volue_cubic_ang	395.13
PM7_Electron_Affinity_ev	-2.285
PM7_Ionization_Energy_ev	6.563
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-2.139
PM7_Electronigativity_ev	2.139
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	0.5171022830018083
OPENEYE_Name	2-[carboxylatomethyl-[(2~{Z})-2-(2,6-diethylphenyl)imino-2-hydroxy-ethyl]ammonio]acetate
SMILES	c1cc(c(c(c1)CC)N=C(C[NH+](CC(=O)[O-])CC(=O)[O-])O)CC
Canonical_SMILES	CCc1cccc(c1/N=C(/C[NH+](CC(=O)O)CC(=O)O)O)CC
InChI	1/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/fC16H21N2O5/h18-19H/q-1
InChI_3D	1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p+1
AuxInfo	1/1/N:10,11,12,13,1,2,3,14,15,16,4,5,7,8,9,6,17,18,19,20,22,21,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(20,21,22,23)/gE:(2,3)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OO-O-OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s10;s5s11;s7;s8;s9;s6w7;s14s15s16;s7;s8;s9;d8;d9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.134,6.2604,0;2.866,6.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-.134,6.2604,0;1.866,6.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;-1.634,5.3944,0;3.366,7.1264,0;-1.634,7.1264,0;3.366,5.3944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.366,5.2604,0;1.366,5.2604,0;-.134,6.7604,0;-.134,5.7604,0;1.866,5.7604,0;1.866,6.7604,0;.866,6.7604,0;2.1651,4.0104,0;
Duplicates	DB13183_m3_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m3_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m3_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m3_p7_t0.sdf