CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11781 (9487)

Formula C₂₁H₃₀N₂O₆

MW 406.48

InChIKey FWFGIHPGRQZWIW-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

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 2.83

logP 2.6401

PSA 124.96

MR 105.772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.15352

PM7_Total_Energy_ev -5128.45269

PM7_Electronic_Energy_ev -45981.68068

PM7_Dipole_Debye 3.75609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 397.29

PM7_COSMO_Volue_cubic_ang 511.52

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 2.570337777893748

OPENEYE_Name cyclopentyl (2~{S})-2-[[(2~{R})-2-[(1~{S})-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC2CCCC2)NC(=O)C(CC(C)C)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)OC1CCCC1)CC(C)C)O

InChI 1/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,10,11,4,5,12,13,17,21,6,14,19,18,20,7,8,9,22,23,27,24,25,26,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12s13;;;;s6s9;s7s17;s8s19;s15s16s17;s7s18;s8;d7;d8;d9;s20;s23;s9s14;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;-1.134,6.2604,0;1,3.7604,0;4.0585,1.4933,0;4.73,2.2366,0;3.1435,1.9,0;4.2275,3.1063,0;3.25,2.8944,0;2.866,7.2604,0;3.866,6.2604,0;1.866,6.2604,0;0,3.7604,0;.866,6.2604,0;-.134,6.2604,0;2.866,6.2604,0;0,4.7604,0;-1.634,7.1264,0;1.732,4.7604,0;-1.634,5.3944,0;1.5,4.6264,0;-.134,7.2604,0;-2.634,7.1264,0;1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,1.1991,0;3.8085,1.0603,0;5.1346,2.5303,0;5.0642,1.8646,0;2.9888,1.4246,0;2.6545,2.0046,0;4.0717,3.5814,0;4.684,3.3104,0;3.1967,3.3915,0;3.366,7.2604,0;2.366,7.2604,0;2.866,7.7604,0;3.866,6.7604,0;3.866,5.7604,0;4.366,6.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.5,3.7604,0;.866,6.7604,0;-.134,5.7604,0;2.866,5.7604,0;-.433,5.0104,0;-1.384,7.5594,0;.299,7.5104,0;-2.884,7.5594,0;

Duplicates DB11781

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11781.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11781.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11781.sdf

Formula	C₂₁H₃₀N₂O₆
MW	406.48
InChIKey	FWFGIHPGRQZWIW-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
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	2.83
logP	2.6401
PSA	124.96
MR	105.772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.15352
PM7_Total_Energy_ev	-5128.45269
PM7_Electronic_Energy_ev	-45981.68068
PM7_Dipole_Debye	3.75609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	397.29
PM7_COSMO_Volue_cubic_ang	511.52
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	2.570337777893748
OPENEYE_Name	cyclopentyl (2~{S})-2-[[(2~{R})-2-[(1~{S})-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2CCCC2)NC(=O)C(CC(C)C)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)OC1CCCC1)CC(C)C)O
InChI	1/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,10,11,4,5,12,13,17,21,6,14,19,18,20,7,8,9,22,23,27,24,25,26,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12s13;;;;s6s9;s7s17;s8s19;s15s16s17;s7s18;s8;d7;d8;d9;s20;s23;s9s14;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;-1.134,6.2604,0;1,3.7604,0;4.0585,1.4933,0;4.73,2.2366,0;3.1435,1.9,0;4.2275,3.1063,0;3.25,2.8944,0;2.866,7.2604,0;3.866,6.2604,0;1.866,6.2604,0;0,3.7604,0;.866,6.2604,0;-.134,6.2604,0;2.866,6.2604,0;0,4.7604,0;-1.634,7.1264,0;1.732,4.7604,0;-1.634,5.3944,0;1.5,4.6264,0;-.134,7.2604,0;-2.634,7.1264,0;1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,1.1991,0;3.8085,1.0603,0;5.1346,2.5303,0;5.0642,1.8646,0;2.9888,1.4246,0;2.6545,2.0046,0;4.0717,3.5814,0;4.684,3.3104,0;3.1967,3.3915,0;3.366,7.2604,0;2.366,7.2604,0;2.866,7.7604,0;3.866,6.7604,0;3.866,5.7604,0;4.366,6.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.5,3.7604,0;.866,6.7604,0;-.134,5.7604,0;2.866,5.7604,0;-.433,5.0104,0;-1.384,7.5594,0;.299,7.5104,0;-2.884,7.5594,0;
Duplicates	DB11781
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11781.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11781.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11781.sdf