CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04310 (4620)

Formula C₁₉H₃₅N₃O₅

MW 385.5

InChIKey XJLATMLVMSFZBN-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.9222

PSA 118.97

MR 106.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.73176

PM7_Total_Energy_ev -4842.06691

PM7_Electronic_Energy_ev -42782.57817

PM7_Dipole_Debye 8.49131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 411.32

PM7_COSMO_Volue_cubic_ang 495.51

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.936

PM7_Global_Hardness_ev 4.968

PM7_Global_Softness_ev 0.20128824476650564

PM7_Chemical_Potential_ev -4.154

PM7_Electronigativity_ev 4.154

PM7_Back_Donation_Energy_ev -1.242

PM7_Electrophilicity_ev 1.7366863929146539

OPENEYE_Name (2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-~{N}-[(1~{S})-1-[(2~{S})-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-propyl]heptanamide

SMILES C(=O)(C(C(C)C)NC(=O)C(CC(=O)NO)CCCCC)N1CCCC1CO

Canonical_SMILES CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO

InChI 1/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/f/h20-21H

InChI_3D 1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

AuxInfo 1/1/N:8,9,10,13,14,15,4,16,5,6,11,12,19,18,7,2,17,3,1,21,22,20,26,24,25,23,27/E:(2,3)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;;;s2;s7;s8;s13;s14;s15;s1;s3s11s16;s9s10s17;s1s6s7;s3s17;s2;d1;d2;d3;s12;s22;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s22;s26;s27;/rC:.4981,3.2926,0;1.1247,8.1237,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.2066,8.8835,0;-1.7341,3.4232,0;-2.1022,4.7886,0;.626,7.2569,0;2.1899,2.4664,0;-3.3398,8.3848,0;-2.473,7.8861,0;-1.6062,7.3875,0;-.7394,6.8888,0;-.3687,3.7913,0;.1274,6.3901,0;-1.2355,4.2899,0;.5008,1.5426,0;.13,4.6581,0;.6234,8.9889,0;1.3634,3.7939,0;2.1247,8.1252,0;-1.3713,5.5218,0;2.6908,3.3319,0;1.1221,9.8557,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.9572,9.3169,0;-4.4559,8.4501,0;-4.64,9.1328,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;.1926,7.5062,0;1.0594,7.0076,0;2.6227,2.216,0;1.7572,2.7169,0;-3.5891,7.9514,0;-3.0905,8.8182,0;-2.7223,7.4527,0;-2.2237,8.3195,0;-1.8556,6.9541,0;-1.3569,7.8209,0;-.9888,6.4554,0;-.4901,7.3222,0;-.618,3.3579,0;.5608,6.1408,0;-.9861,4.7233,0;.63,4.6588,0;.1234,8.9882,0;3.1908,3.3314,0;.8714,10.2884,0;

Duplicates DB04310

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04310.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04310.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04310.sdf

Formula	C₁₉H₃₅N₃O₅
MW	385.5
InChIKey	XJLATMLVMSFZBN-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.9222
PSA	118.97
MR	106.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.73176
PM7_Total_Energy_ev	-4842.06691
PM7_Electronic_Energy_ev	-42782.57817
PM7_Dipole_Debye	8.49131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	411.32
PM7_COSMO_Volue_cubic_ang	495.51
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.936
PM7_Global_Hardness_ev	4.968
PM7_Global_Softness_ev	0.20128824476650564
PM7_Chemical_Potential_ev	-4.154
PM7_Electronigativity_ev	4.154
PM7_Back_Donation_Energy_ev	-1.242
PM7_Electrophilicity_ev	1.7366863929146539
OPENEYE_Name	(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-~{N}-[(1~{S})-1-[(2~{S})-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-propyl]heptanamide
SMILES	C(=O)(C(C(C)C)NC(=O)C(CC(=O)NO)CCCCC)N1CCCC1CO
Canonical_SMILES	CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO
InChI	1/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/f/h20-21H
InChI_3D	1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
AuxInfo	1/1/N:8,9,10,13,14,15,4,16,5,6,11,12,19,18,7,2,17,3,1,21,22,20,26,24,25,23,27/E:(2,3)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;;;s2;s7;s8;s13;s14;s15;s1;s3s11s16;s9s10s17;s1s6s7;s3s17;s2;d1;d2;d3;s12;s22;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s22;s26;s27;/rC:.4981,3.2926,0;1.1247,8.1237,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.2066,8.8835,0;-1.7341,3.4232,0;-2.1022,4.7886,0;.626,7.2569,0;2.1899,2.4664,0;-3.3398,8.3848,0;-2.473,7.8861,0;-1.6062,7.3875,0;-.7394,6.8888,0;-.3687,3.7913,0;.1274,6.3901,0;-1.2355,4.2899,0;.5008,1.5426,0;.13,4.6581,0;.6234,8.9889,0;1.3634,3.7939,0;2.1247,8.1252,0;-1.3713,5.5218,0;2.6908,3.3319,0;1.1221,9.8557,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.9572,9.3169,0;-4.4559,8.4501,0;-4.64,9.1328,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;.1926,7.5062,0;1.0594,7.0076,0;2.6227,2.216,0;1.7572,2.7169,0;-3.5891,7.9514,0;-3.0905,8.8182,0;-2.7223,7.4527,0;-2.2237,8.3195,0;-1.8556,6.9541,0;-1.3569,7.8209,0;-.9888,6.4554,0;-.4901,7.3222,0;-.618,3.3579,0;.5608,6.1408,0;-.9861,4.7233,0;.63,4.6588,0;.1234,8.9882,0;3.1908,3.3314,0;.8714,10.2884,0;
Duplicates	DB04310
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04310.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04310.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04310.sdf