CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08289_t1 (7868)

Formula C₁₈H₂₅N₂O₄

MW 333.41

InChIKey RKJXWOJUCCBWSC-BOJCEFOKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.9528

PSA 86.48

MR 98.8195

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.92676

PM7_Total_Energy_ev -4102.7234

PM7_Electronic_Energy_ev -29391.0814

PM7_Dipole_Debye 39.84791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.566

PM7_LUMO_Energy_ev 1.646

PM7_COSMO_Area_square_ang 377.13

PM7_COSMO_Volue_cubic_ang 414.53

PM7_Electron_Affinity_ev -1.646

PM7_Ionization_Energy_ev 4.566

PM7_Energy_Gap_ev 6.212

PM7_Global_Hardness_ev 3.106

PM7_Global_Softness_ev 0.32195750160978753

PM7_Chemical_Potential_ev -1.46

PM7_Electronigativity_ev 1.46

PM7_Back_Donation_Energy_ev -0.7765

PM7_Electrophilicity_ev 0.34314230521571154

OPENEYE_Name 5-oxo-5-[4-[2-(1-oxo-1$l^{5}-azinan-1-yl)ethyl]anilino]pentanoate

SMILES c1cc(ccc1CCN2(=O)CCCCC2)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)/p-1/fC18H25N2O4/h19H/q-1

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/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)/q+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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;s5;s7;s8;s15s16;s14;s6s7;s12s13s18;d20;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;/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;

Duplicates DB08289_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t1.sdf

Formula	C₁₈H₂₅N₂O₄
MW	333.41
InChIKey	RKJXWOJUCCBWSC-BOJCEFOKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.9528
PSA	86.48
MR	98.8195
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.92676
PM7_Total_Energy_ev	-4102.7234
PM7_Electronic_Energy_ev	-29391.0814
PM7_Dipole_Debye	39.84791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.566
PM7_LUMO_Energy_ev	1.646
PM7_COSMO_Area_square_ang	377.13
PM7_COSMO_Volue_cubic_ang	414.53
PM7_Electron_Affinity_ev	-1.646
PM7_Ionization_Energy_ev	4.566
PM7_Energy_Gap_ev	6.212
PM7_Global_Hardness_ev	3.106
PM7_Global_Softness_ev	0.32195750160978753
PM7_Chemical_Potential_ev	-1.46
PM7_Electronigativity_ev	1.46
PM7_Back_Donation_Energy_ev	-0.7765
PM7_Electrophilicity_ev	0.34314230521571154
OPENEYE_Name	5-oxo-5-[4-[2-(1-oxo-1$l^{5}-azinan-1-yl)ethyl]anilino]pentanoate
SMILES	c1cc(ccc1CCN2(=O)CCCCC2)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)/p-1/fC18H25N2O4/h19H/q-1
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/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)/q+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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;s5;s7;s8;s15s16;s14;s6s7;s12s13s18;d20;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;/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;
Duplicates	DB08289_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08289_t1.sdf