CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08289_t0 (7867)

Formula C₁₈H₂₆N₂O₄

MW 334.41

InChIKey RKJXWOJUCCBWSC-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

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 0.48

logP 2.8442

PSA 86.63

MR 97.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.84476

PM7_Total_Energy_ev -4114.7457

PM7_Electronic_Energy_ev -29676.14821

PM7_Dipole_Debye 9.34905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 379.14

PM7_COSMO_Volue_cubic_ang 416.49

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.204091655556902

OPENEYE_Name 5-[4-[2-(1-oxidopiperidin-1-ium-1-yl)ethyl]anilino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O

Canonical_SMILES O=C(Nc1ccc(cc1)CC[N+]1(O)CCCCC1)CCCC(=O)O

InChI 1/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10,24H,1-6,11-14H2,(H-,19,21,22,23)/p+1

AuxInfo 1/1/N:9,10,11,17,15,16,1,2,3,4,14,12,13,18,5,6,7,8,19,20,22,23,24,21/E:(2,3)(7,8)(9,10)(12,13)(22,23)/F:9,10,11,17,15,16,1,2,3,4,14,12,13,18,5,6,7,8,19,20,22,24,23,21/E:(2,3)(7,8)(9,10)(12,13)/CRV:20+1,24-1/rA:50nCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;s5;s7;s8;s15s16;s14;s6s7;s12s13s18;s20;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;/rC:-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-5.3401,7.005,0;-7.9173,10.0641,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-5.9844,7.7698,0;-7.273,9.2994,0;-6.6287,8.5346,0;-1.1275,3.3488,0;-4.3557,7.1806,0;0,2.0104,0;.6443,2.7752,0;-5.6803,6.0647,0;-7.5771,11.0045,0;-8.9018,9.8886,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-6.3668,7.4477,0;-5.602,8.0919,0;-6.8906,9.6215,0;-7.6554,8.9772,0;-7.0111,8.2124,0;-6.2463,8.8567,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-9.2239,10.2709,0;

Duplicates DB08289_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t0.sdf

Formula	C₁₈H₂₆N₂O₄
MW	334.41
InChIKey	RKJXWOJUCCBWSC-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
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	0.48
logP	2.8442
PSA	86.63
MR	97.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.84476
PM7_Total_Energy_ev	-4114.7457
PM7_Electronic_Energy_ev	-29676.14821
PM7_Dipole_Debye	9.34905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	379.14
PM7_COSMO_Volue_cubic_ang	416.49
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.204091655556902
OPENEYE_Name	5-[4-[2-(1-oxidopiperidin-1-ium-1-yl)ethyl]anilino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O
Canonical_SMILES	O=C(Nc1ccc(cc1)CC[N+]1(O)CCCCC1)CCCC(=O)O
InChI	1/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10,24H,1-6,11-14H2,(H-,19,21,22,23)/p+1
AuxInfo	1/1/N:9,10,11,17,15,16,1,2,3,4,14,12,13,18,5,6,7,8,19,20,22,23,24,21/E:(2,3)(7,8)(9,10)(12,13)(22,23)/F:9,10,11,17,15,16,1,2,3,4,14,12,13,18,5,6,7,8,19,20,22,24,23,21/E:(2,3)(7,8)(9,10)(12,13)/CRV:20+1,24-1/rA:50nCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;s5;s7;s8;s15s16;s14;s6s7;s12s13s18;s20;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;/rC:-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-5.3401,7.005,0;-7.9173,10.0641,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-5.9844,7.7698,0;-7.273,9.2994,0;-6.6287,8.5346,0;-1.1275,3.3488,0;-4.3557,7.1806,0;0,2.0104,0;.6443,2.7752,0;-5.6803,6.0647,0;-7.5771,11.0045,0;-8.9018,9.8886,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-6.3668,7.4477,0;-5.602,8.0919,0;-6.8906,9.6215,0;-7.6554,8.9772,0;-7.0111,8.2124,0;-6.2463,8.8567,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-9.2239,10.2709,0;
Duplicates	DB08289_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t0.sdf