CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08086 (7633)

Formula C₂₁H₃₇N₃O₃

MW 379.54

InChIKey PSJOKLGFODYIHJ-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 18

Unbranched_Chain 11

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 4.23

logP 4.7905

PSA 84.22

MR 109.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.19258

PM7_Total_Energy_ev -4525.21663

PM7_Electronic_Energy_ev -34881.58572

PM7_Dipole_Debye 6.9181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev 0.338

PM7_COSMO_Area_square_ang 476.92

PM7_COSMO_Volue_cubic_ang 519.89

PM7_Electron_Affinity_ev -0.338

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 9.808

PM7_Global_Hardness_ev 4.904

PM7_Global_Softness_ev 0.2039151712887439

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.226

PM7_Electrophilicity_ev 2.1256480424143556

OPENEYE_Name (2~{S})-2-(12-imidazol-1-yldodecanoylamino)-4-methyl-pentanoic acid

SMILES c1cn(cn1)CCCCCCCCCCCC(=O)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1)C

InChI 1/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/f/h23,26H

InChI_3D 1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1

AuxInfo 1/1/N:6,7,13,12,14,11,15,10,16,9,17,8,1,19,2,18,3,21,20,4,5,22,24,23,25,26,27/E:(1,2)(26,27)/F:6,7,13,12,14,11,15,10,16,9,17,8,1,19,2,18,3,21,20,4,5,22,24,23,25,27,26/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s17;s5s18;s6s7s18;s1d3;s2s3s19;s4s20;d4;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s27;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4823,13.5426,0;-2.115,13.0386,0;-1.3871,15.7718,0;-2.7537,16.1357,0;.4839,12.5426,0;.4854,11.5426,0;.4869,10.5426,0;.4885,9.5426,0;.49,8.5426,0;.4915,7.5426,0;.4931,6.5426,0;.4946,5.5426,0;.4961,4.5426,0;.4976,3.5426,0;-1.751,14.4052,0;.4992,2.5426,0;-1.2497,13.5399,0;-2.2523,15.2705,0;1.0014,0,0;.5007,1.5426,0;-.3844,14.0413,0;1.3476,14.0439,0;-2.1134,12.0386,0;-2.9817,13.5373,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.1364,15.3392,0;-1.6377,16.2044,0;-.9545,16.0224,0;-2.321,16.3864,0;-3.1863,15.8851,0;-3.0043,16.5683,0;.9839,12.5434,0;-.0161,12.5418,0;-.0146,11.5418,0;.9854,11.5434,0;-.0131,10.5418,0;.9869,10.5434,0;-.0115,9.5418,0;.9885,9.5434,0;.99,8.5434,0;-.01,8.5418,0;.9915,7.5434,0;-.0085,7.5418,0;.9931,6.5434,0;-.0069,6.5418,0;.9946,5.5434,0;-.0054,5.5418,0;.9961,4.5434,0;-.0039,4.5418,0;.9976,3.5434,0;-.0024,3.5418,0;-1.3184,14.6559,0;-2.1837,14.1545,0;.9992,2.5434,0;-.0008,2.5418,0;-.999,13.1073,0;-2.685,15.0198,0;-.3852,14.5413,0;-3.4144,13.2866,0;

Duplicates DB08086

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08086.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08086.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08086.sdf

Formula	C₂₁H₃₇N₃O₃
MW	379.54
InChIKey	PSJOKLGFODYIHJ-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	18
Unbranched_Chain	11
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	4.23
logP	4.7905
PSA	84.22
MR	109.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.19258
PM7_Total_Energy_ev	-4525.21663
PM7_Electronic_Energy_ev	-34881.58572
PM7_Dipole_Debye	6.9181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	0.338
PM7_COSMO_Area_square_ang	476.92
PM7_COSMO_Volue_cubic_ang	519.89
PM7_Electron_Affinity_ev	-0.338
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	9.808
PM7_Global_Hardness_ev	4.904
PM7_Global_Softness_ev	0.2039151712887439
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.226
PM7_Electrophilicity_ev	2.1256480424143556
OPENEYE_Name	(2~{S})-2-(12-imidazol-1-yldodecanoylamino)-4-methyl-pentanoic acid
SMILES	c1cn(cn1)CCCCCCCCCCCC(=O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1)C
InChI	1/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/f/h23,26H
InChI_3D	1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
AuxInfo	1/1/N:6,7,13,12,14,11,15,10,16,9,17,8,1,19,2,18,3,21,20,4,5,22,24,23,25,26,27/E:(1,2)(26,27)/F:6,7,13,12,14,11,15,10,16,9,17,8,1,19,2,18,3,21,20,4,5,22,24,23,25,27,26/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s17;s5s18;s6s7s18;s1d3;s2s3s19;s4s20;d4;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s27;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4823,13.5426,0;-2.115,13.0386,0;-1.3871,15.7718,0;-2.7537,16.1357,0;.4839,12.5426,0;.4854,11.5426,0;.4869,10.5426,0;.4885,9.5426,0;.49,8.5426,0;.4915,7.5426,0;.4931,6.5426,0;.4946,5.5426,0;.4961,4.5426,0;.4976,3.5426,0;-1.751,14.4052,0;.4992,2.5426,0;-1.2497,13.5399,0;-2.2523,15.2705,0;1.0014,0,0;.5007,1.5426,0;-.3844,14.0413,0;1.3476,14.0439,0;-2.1134,12.0386,0;-2.9817,13.5373,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.1364,15.3392,0;-1.6377,16.2044,0;-.9545,16.0224,0;-2.321,16.3864,0;-3.1863,15.8851,0;-3.0043,16.5683,0;.9839,12.5434,0;-.0161,12.5418,0;-.0146,11.5418,0;.9854,11.5434,0;-.0131,10.5418,0;.9869,10.5434,0;-.0115,9.5418,0;.9885,9.5434,0;.99,8.5434,0;-.01,8.5418,0;.9915,7.5434,0;-.0085,7.5418,0;.9931,6.5434,0;-.0069,6.5418,0;.9946,5.5434,0;-.0054,5.5418,0;.9961,4.5434,0;-.0039,4.5418,0;.9976,3.5434,0;-.0024,3.5418,0;-1.3184,14.6559,0;-2.1837,14.1545,0;.9992,2.5434,0;-.0008,2.5418,0;-.999,13.1073,0;-2.685,15.0198,0;-.3852,14.5413,0;-3.4144,13.2866,0;
Duplicates	DB08086
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08086.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08086.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08086.sdf