CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09164_m1_p0 (8789)

Formula C₁₈H₂₆N₂O₅

MW 350.41

InChIKey UDUSOMRJOPCWHT-WBIWAGAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP 2.4161

PSA 106.94

MR 95.5823

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.60877

PM7_Total_Energy_ev -4411.84414

PM7_Electronic_Energy_ev -36489.2158

PM7_Dipole_Debye 4.43479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 355.55

PM7_COSMO_Volue_cubic_ang 444.37

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 1.9577025101763907

OPENEYE_Name 2-[carboxymethyl-[2-(2,6-diisopropylanilino)-2-oxo-ethyl]amino]acetic acid

SMILES c1cc(c(c(c1)C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C

Canonical_SMILES CC(c1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C)C

InChI 1/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)/f/h19,22,24H

InChI_3D 1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)

AuxInfo 1/1/N:10,11,12,13,1,2,3,14,15,16,17,18,4,5,7,8,9,6,19,20,21,22,24,23,25/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(22,23,24,25)/gE:(2,3)/F:10,11,12,13,1,2,3,14,15,16,17,18,4,5,7,8,9,6,19,20,21,24,22,25,23/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(22,24)(23,25)/rA:51nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7;s8;s9;s4s10s11;s5s12s13;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.5981,7.2604,0;.866,7.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-1.7321,6.7604,0;0,6.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-2.5981,8.2604,0;1.732,6.7604,0;-3.4641,6.7604,0;.866,8.2604,0;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;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-1.366,5.2604,0;-.366,5.2604,0;-1.4821,7.1934,0;-1.9821,6.3274,0;.25,6.3274,0;-.25,7.1934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-3.8971,7.0104,0;1.299,8.5104,0;

Duplicates DB09164_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p0.sdf

Formula	C₁₈H₂₆N₂O₅
MW	350.41
InChIKey	UDUSOMRJOPCWHT-WBIWAGAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	2.4161
PSA	106.94
MR	95.5823
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.60877
PM7_Total_Energy_ev	-4411.84414
PM7_Electronic_Energy_ev	-36489.2158
PM7_Dipole_Debye	4.43479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	355.55
PM7_COSMO_Volue_cubic_ang	444.37
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	1.9577025101763907
OPENEYE_Name	2-[carboxymethyl-[2-(2,6-diisopropylanilino)-2-oxo-ethyl]amino]acetic acid
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C
Canonical_SMILES	CC(c1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C)C
InChI	1/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)/f/h19,22,24H
InChI_3D	1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)
AuxInfo	1/1/N:10,11,12,13,1,2,3,14,15,16,17,18,4,5,7,8,9,6,19,20,21,22,24,23,25/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(22,23,24,25)/gE:(2,3)/F:10,11,12,13,1,2,3,14,15,16,17,18,4,5,7,8,9,6,19,20,21,24,22,25,23/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(22,24)(23,25)/rA:51nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7;s8;s9;s4s10s11;s5s12s13;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.5981,7.2604,0;.866,7.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-1.7321,6.7604,0;0,6.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-2.5981,8.2604,0;1.732,6.7604,0;-3.4641,6.7604,0;.866,8.2604,0;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;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-1.366,5.2604,0;-.366,5.2604,0;-1.4821,7.1934,0;-1.9821,6.3274,0;.25,6.3274,0;-.25,7.1934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-3.8971,7.0104,0;1.299,8.5104,0;
Duplicates	DB09164_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09164_m1_p0.sdf