CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13183_m2_p7 (10924)

Formula C₁₆H₂₁N₂O₅

MW 321.35

InChIKey WNIDXAKKFOKNEF-BWQUNNAJNA-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 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -0.123

PSA 108.14

MR 87.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.02285

PM7_Total_Energy_ev -4100.20738

PM7_Electronic_Energy_ev -31377.31035

PM7_Dipole_Debye 13.53473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.425

PM7_LUMO_Energy_ev 2.158

PM7_COSMO_Area_square_ang 322.79

PM7_COSMO_Volue_cubic_ang 393.75

PM7_Electron_Affinity_ev -2.158

PM7_Ionization_Energy_ev 6.425

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -2.1335

PM7_Electronigativity_ev 2.1335

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 0.5303299836886869

OPENEYE_Name 2-[carboxylatomethyl-[2-(2,6-diethylanilino)-2-oxo-ethyl]ammonio]acetate

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

Canonical_SMILES CCc1cccc(c1NC(=O)C[NH+](CC(=O)O)CC(=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/h17-18H/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+OOOO-O-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s10;s5s11;s7;s8;s9;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.866,6.2604,0;1.134,6.2604,0;-2.8831,1.5057,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,5.2604,0;-1.866,6.2604,0;.134,6.2604,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-3.366,7.1264,0;1.634,5.3944,0;-3.366,5.3944,0;1.634,7.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8194,2.6219,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.366,5.2604,0;-.366,5.2604,0;-1.866,6.7604,0;-1.866,5.7604,0;.134,5.7604,0;.134,6.7604,0;.433,4.0104,0;-.866,6.7604,0;

Duplicates DB13183_m2_p7;DB13183_m3_p0_t1;DB13183_m3_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p7.sdf

Formula	C₁₆H₂₁N₂O₅
MW	321.35
InChIKey	WNIDXAKKFOKNEF-BWQUNNAJNA-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	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-0.123
PSA	108.14
MR	87.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.02285
PM7_Total_Energy_ev	-4100.20738
PM7_Electronic_Energy_ev	-31377.31035
PM7_Dipole_Debye	13.53473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.425
PM7_LUMO_Energy_ev	2.158
PM7_COSMO_Area_square_ang	322.79
PM7_COSMO_Volue_cubic_ang	393.75
PM7_Electron_Affinity_ev	-2.158
PM7_Ionization_Energy_ev	6.425
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-2.1335
PM7_Electronigativity_ev	2.1335
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	0.5303299836886869
OPENEYE_Name	2-[carboxylatomethyl-[2-(2,6-diethylanilino)-2-oxo-ethyl]ammonio]acetate
SMILES	c1cc(c(c(c1)CC)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])CC
Canonical_SMILES	CCc1cccc(c1NC(=O)C[NH+](CC(=O)O)CC(=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/h17-18H/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+OOOO-O-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s10;s5s11;s7;s8;s9;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.866,6.2604,0;1.134,6.2604,0;-2.8831,1.5057,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,5.2604,0;-1.866,6.2604,0;.134,6.2604,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-3.366,7.1264,0;1.634,5.3944,0;-3.366,5.3944,0;1.634,7.1264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8194,2.6219,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.366,5.2604,0;-.366,5.2604,0;-1.866,6.7604,0;-1.866,5.7604,0;.134,5.7604,0;.134,6.7604,0;.433,4.0104,0;-.866,6.7604,0;
Duplicates	DB13183_m2_p7;DB13183_m3_p0_t1;DB13183_m3_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p7.sdf