CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13431_s0 (11177)

Formula C₁₈H₂₆N₂O₄

MW 334.41

InChIKey DGMKFQYCZXERLX-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.6893

PSA 86.71

MR 92.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.12019

PM7_Total_Energy_ev -4117.07486

PM7_Electronic_Energy_ev -32873.56771

PM7_Dipole_Debye 1.57386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 366.31

PM7_COSMO_Volue_cubic_ang 427.85

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 2.658920539188438

OPENEYE_Name (4~{R})-4-benzamido-5-(dipropylamino)-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(=O)NC(C(=O)N(CCC)CCC)CCC(=O)O

Canonical_SMILES CCCN(C(=O)[C@H](NC(=O)c1ccccc1)CCC(=O)O)CCC

InChI 1/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1

AuxInfo 1/1/N:10,11,13,14,1,2,3,4,5,15,12,16,17,6,18,9,7,8,19,20,23,24,21,22/E:(1,2)(3,4)(6,7)(8,9)(12,13)(21,22)/F:10,11,13,14,1,2,3,4,5,15,12,16,17,6,18,9,7,8,19,20,24,23,21,22/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s9;s10;s11;s12;s13;s14;s8s15;s7s18;s8s16s17;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,4.5104,0;2.134,4.5104,0;-.866,7.9745,0;-5.366,5.3764,0;1.134,4.5104,0;-1.366,7.1085,0;-4.366,5.3764,0;.134,4.5104,0;-1.866,6.2425,0;-3.366,5.3764,0;-.866,4.5104,0;-.866,3.5104,0;-2.366,5.3764,0;.866,3.5104,0;-2.366,3.6444,0;2.634,5.3764,0;2.634,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,7.7245,0;-1.299,8.2245,0;-.616,8.4075,0;-5.366,5.8764,0;-5.366,4.8764,0;-5.866,5.3764,0;1.134,5.0104,0;1.134,4.0104,0;-1.799,7.3585,0;-.933,6.8585,0;-4.366,4.8764,0;-4.366,5.8764,0;.134,5.0104,0;.134,4.0104,0;-2.299,6.4925,0;-1.433,5.9925,0;-3.366,4.8764,0;-3.366,5.8764,0;-.866,5.0104,0;-1.299,3.2604,0;3.134,3.6444,0;

Duplicates DB13431_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13431_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13431_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13431_s0.sdf

Formula	C₁₈H₂₆N₂O₄
MW	334.41
InChIKey	DGMKFQYCZXERLX-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.6893
PSA	86.71
MR	92.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.12019
PM7_Total_Energy_ev	-4117.07486
PM7_Electronic_Energy_ev	-32873.56771
PM7_Dipole_Debye	1.57386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	366.31
PM7_COSMO_Volue_cubic_ang	427.85
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	2.658920539188438
OPENEYE_Name	(4~{R})-4-benzamido-5-(dipropylamino)-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N(CCC)CCC)CCC(=O)O
Canonical_SMILES	CCCN(C(=O)[C@H](NC(=O)c1ccccc1)CCC(=O)O)CCC
InChI	1/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1
AuxInfo	1/1/N:10,11,13,14,1,2,3,4,5,15,12,16,17,6,18,9,7,8,19,20,23,24,21,22/E:(1,2)(3,4)(6,7)(8,9)(12,13)(21,22)/F:10,11,13,14,1,2,3,4,5,15,12,16,17,6,18,9,7,8,19,20,24,23,21,22/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s9;s10;s11;s12;s13;s14;s8s15;s7s18;s8s16s17;d7;d8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,4.5104,0;2.134,4.5104,0;-.866,7.9745,0;-5.366,5.3764,0;1.134,4.5104,0;-1.366,7.1085,0;-4.366,5.3764,0;.134,4.5104,0;-1.866,6.2425,0;-3.366,5.3764,0;-.866,4.5104,0;-.866,3.5104,0;-2.366,5.3764,0;.866,3.5104,0;-2.366,3.6444,0;2.634,5.3764,0;2.634,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,7.7245,0;-1.299,8.2245,0;-.616,8.4075,0;-5.366,5.8764,0;-5.366,4.8764,0;-5.866,5.3764,0;1.134,5.0104,0;1.134,4.0104,0;-1.799,7.3585,0;-.933,6.8585,0;-4.366,4.8764,0;-4.366,5.8764,0;.134,5.0104,0;.134,4.0104,0;-2.299,6.4925,0;-1.433,5.9925,0;-3.366,4.8764,0;-3.366,5.8764,0;-.866,5.0104,0;-1.299,3.2604,0;3.134,3.6444,0;
Duplicates	DB13431_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13431_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13431_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13431_s0.sdf